Showing metabocard for Sch 20562 (MMDBc0011729)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 03:29:32 UTC
Update Date2022-08-31 06:33:29 UTC
Metabolite IDMMDBc0011729
Metabolite Identification
Common NameSch 20562
DescriptionSch 20562 belongs to the class of organic compounds known as cyclic glycodepsipeptides. These are peptidomimetic containing a glycodepisipeptide backbone that lies in a cyclic moiety. Based on a literature review very few articles have been published on Sch 20562.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000559d0556c0a0>

Sch 20562
  Mrv1652309292019152D          

 96 99  0  0  0  0            999 V2000
   14.4287    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0162    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1912    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7787    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9537    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5412    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7162    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3037    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4787    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0662    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5287   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676   -1.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2912    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8841    1.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for #<Metabolite:0x0000559d0556c0a0>

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3D SDF for #<Metabolite:0x0000559d0556c0a0>
Sch 20562
  Mrv1652309292019152D          

 96 99  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0011729

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCC[C@@H](O)CC(=O)N\C(=C\C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H]([C@H](C)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)\C(NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](NC1=O)[C@@H](C)O)=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C63H96N12O21/c1-8-11-12-13-14-15-16-17-18-19-39(79)28-47(81)68-40(9-2)57(88)74-50-34(5)94-62(93)44(27-37-29-65-32-67-37)72-61(92)51(35(6)95-63-54(85)53(84)52(83)45(31-76)96-63)75(7)48(82)30-66-55(86)42(24-25-46(64)80)70-56(87)41(10-3)69-58(89)43(26-36-20-22-38(78)23-21-36)71-59(90)49(33(4)77)73-60(50)91/h9-10,20-23,29,32-35,39,42-45,49-54,63,76-79,83-85H,8,11-19,24-28,30-31H2,1-7H3,(H2,64,80)(H,65,67)(H,66,86)(H,68,81)(H,69,89)(H,70,87)(H,71,90)(H,72,92)(H,73,91)(H,74,88)/b40-9+,41-10+/t33-,34-,35+,39-,42-,43-,44+,45-,49-,50+,51+,52-,53+,54-,63+/m1/s1

> <INCHI_KEY>
JZKVLKBVTSOCID-NJJAETPXSA-N

> <FORMULA>
C63H96N12O21

> <MOLECULAR_WEIGHT>
1357.524

> <EXACT_MASS>
1356.681298159

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
192

> <JCHEM_AVERAGE_POLARIZABILITY>
138.94459334178623

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-[(1H-imidazol-5-yl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1S)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
-3.927760369999997

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.20502237780291

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.494869363764346

> <JCHEM_PKA_STRONGEST_BASIC>
6.741890264707592

> <JCHEM_POLAR_SURFACE_AREA>
511.2500000000001

> <JCHEM_REFRACTIVITY>
341.2443

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-(3H-imidazol-4-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1S)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x0000559d0556c0a0>
Download
PDB for #<Metabolite:0x0000559d0556c0a0>
HEADER    PROTEIN                                 29-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Sch 20562                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-SEP-20         0                                  
HETATM    1  C   UNK     0      26.934   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.164   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.624   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.854   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.314   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.544   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.004   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.234   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.694   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.924   2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.384   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.614   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.074   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.304   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.074  -1.334   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      10.764   0.000   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       9.994  -1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.764  -2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.994  -4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.454  -1.334   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.966  -2.482   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       7.684   0.000   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.144   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.951   1.528   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.384   2.960   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.479   4.206   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.567   4.814   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.292   5.187   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.899   5.843   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       0.386   6.131   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.482   7.668   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.151   6.035   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -2.616   5.559   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -3.916   4.734   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.898   5.920   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.970   3.611   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -5.712   2.262   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -6.095   0.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.623   0.963   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.095  -0.770   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      -5.712  -2.262   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -4.970  -3.611   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.216  -4.516   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.916  -4.734   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.898  -5.920   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.416  -5.664   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      -2.616  -5.559   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      -1.151  -6.035   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.674  -7.167   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.386  -6.131   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       1.899  -5.843   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       3.292  -5.187   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.117  -6.488   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.479  -4.206   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       5.384  -2.960   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       5.951  -1.528   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       7.112  -1.983   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       5.601  -5.260   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.249  -6.759   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       7.075  -4.815   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       0.482  -7.668   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.800  -8.521   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.180  -7.836   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.462  -8.688   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -3.366 -10.225   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -1.986 -10.910   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.704 -10.058   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -4.648 -11.077   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -7.623  -0.963   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -8.554   0.264   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -10.082   0.071   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0     -10.679  -1.349   0.000  0.00  0.00           O+0
HETATM   73  N   UNK     0     -11.013   1.297   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0      -3.272   6.952   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -1.440   7.548   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -0.274   8.554   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -2.894   8.054   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      -3.183   9.567   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -2.017  10.573   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -2.305  12.086   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -3.760  12.592   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -4.926  11.586   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -4.637  10.073   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      -6.380  12.092   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -7.546  11.086   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -4.048  14.105   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      -1.140  13.092   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -0.563  10.066   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0       4.117   6.488   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       5.656   6.423   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       6.612   7.630   0.000  0.00  0.00           C+0
HETATM   92  N   UNK     0       8.056   7.093   0.000  0.00  0.00           N+0
HETATM   93  C   UNK     0       7.991   5.554   0.000  0.00  0.00           C+0
HETATM   94  N   UNK     0       6.508   5.140   0.000  0.00  0.00           N+0
HETATM   95  C   UNK     0       7.442   1.911   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      15.384   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   96                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   56                                                  
CONECT   24   23   25   95                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   89                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   75                                                  
CONECT   33   32   34   74                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   69                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   61                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   58                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   23                                                  
CONECT   57   56                                                            
CONECT   58   54   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   50   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   68                                                  
CONECT   66   65   67                                                       
CONECT   67   66   62                                                       
CONECT   68   65                                                            
CONECT   69   40   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   33                                                            
CONECT   75   32   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78                                                       
CONECT   78   77   79   83                                                  
CONECT   79   78   80   88                                                  
CONECT   80   79   81   87                                                  
CONECT   81   80   82   86                                                  
CONECT   82   81   83   84                                                  
CONECT   83   82   78                                                       
CONECT   84   82   85                                                       
CONECT   85   84                                                            
CONECT   86   81                                                            
CONECT   87   80                                                            
CONECT   88   79                                                            
CONECT   89   28   90                                                       
CONECT   90   89   91   94                                                  
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   90                                                       
CONECT   95   24                                                            
CONECT   96   12                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  198    0
END

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3D PDB for #<Metabolite:0x0000559d0556c0a0>
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SMILES for #<Metabolite:0x0000559d0556c0a0>
CCCCCCCCCCC[C@@H](O)CC(=O)N\C(=C\C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H]([C@H](C)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)\C(NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](NC1=O)[C@@H](C)O)=C/C
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INCHI for #<Metabolite:0x0000559d0556c0a0>
InChI=1S/C63H96N12O21/c1-8-11-12-13-14-15-16-17-18-19-39(79)28-47(81)68-40(9-2)57(88)74-50-34(5)94-62(93)44(27-37-29-65-32-67-37)72-61(92)51(35(6)95-63-54(85)53(84)52(83)45(31-76)96-63)75(7)48(82)30-66-55(86)42(24-25-46(64)80)70-56(87)41(10-3)69-58(89)43(26-36-20-22-38(78)23-21-36)71-59(90)49(33(4)77)73-60(50)91/h9-10,20-23,29,32-35,39,42-45,49-54,63,76-79,83-85H,8,11-19,24-28,30-31H2,1-7H3,(H2,64,80)(H,65,67)(H,66,86)(H,68,81)(H,69,89)(H,70,87)(H,71,90)(H,72,92)(H,73,91)(H,74,88)/b40-9+,41-10+/t33-,34-,35+,39-,42-,43-,44+,45-,49-,50+,51+,52-,53+,54-,63+/m1/s1
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SynonymsNot Available
Molecular FormulaC63H96N12O21
Average Mass1357.524
Monoisotopic Mass1356.681298159
IUPAC Name(3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-[(1H-imidazol-5-yl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1S)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide
Traditional Name(3R)-N-[(1E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(2-carbamoylethyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-(3H-imidazol-4-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1S)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-hydroxytetradecanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCC[C@@H](O)CC(=O)N\C(=C\C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H]([C@H](C)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)\C(NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](NC1=O)[C@@H](C)O)=C/C
InChI Identifier
InChI=1S/C63H96N12O21/c1-8-11-12-13-14-15-16-17-18-19-39(79)28-47(81)68-40(9-2)57(88)74-50-34(5)94-62(93)44(27-37-29-65-32-67-37)72-61(92)51(35(6)95-63-54(85)53(84)52(83)45(31-76)96-63)75(7)48(82)30-66-55(86)42(24-25-46(64)80)70-56(87)41(10-3)69-58(89)43(26-36-20-22-38(78)23-21-36)71-59(90)49(33(4)77)73-60(50)91/h9-10,20-23,29,32-35,39,42-45,49-54,63,76-79,83-85H,8,11-19,24-28,30-31H2,1-7H3,(H2,64,80)(H,65,67)(H,66,86)(H,68,81)(H,69,89)(H,70,87)(H,71,90)(H,72,92)(H,73,91)(H,74,88)/b40-9+,41-10+/t33-,34-,35+,39-,42-,43-,44+,45-,49-,50+,51+,52-,53+,54-,63+/m1/s1
InChI KeyJZKVLKBVTSOCID-NJJAETPXSA-N