Showing metabocard for Aureobasidin S2b (MMDBc0020610)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 10:45:20 UTC
Update Date2022-08-31 06:47:01 UTC
Metabolite IDMMDBc0020610
Metabolite Identification
Common NameAureobasidin S2b
DescriptionAureobasidin S2b belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Aureobasidin S2b is a moderately basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46d40187c8>


  Mrv1652305152112452D          

 91 94  0  0  1  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007f46d40187c8>

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3D SDF for #<Metabolite:0x00007f46d40187c8>

  Mrv1652305152112452D          

 91 94  0  0  1  0            999 V2000
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    0.1241   -1.2164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -5.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -2.8421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0281   -0.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -7.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8078   -1.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6906   -6.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -4.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853   -3.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -4.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1346   -6.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263   -4.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906   -2.4500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 84  1  1  0  0  0
 44 85  1  6  0  0  0
 45 86  1  1  0  0  0
 46 87  1  6  0  0  0
 47 88  1  1  0  0  0
 48 89  1  6  0  0  0
 49 90  1  1  0  0  0
 50 91  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020610

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(CCO)[C@@]1([H])OC(=O)[C@]([H])(N(C)C(=O)[C@]([H])(CC(C)C)N=C(O)[C@@]([H])(C(C)C)N(C)C(=O)[C@@]([H])(N=C(O)[C@]2([H])CCCN2C(=O)[C@@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@@]([H])(CC2=CC=CC=C2)N=C(O)[C@]([H])(C(C)C)N(C)C1=O)[C@@]([H])(C)CC)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C60H92N8O12/c1-16-38(8)46-57(76)65(13)47(36(4)5)52(71)61-42(32-35(2)3)55(74)67(15)50(60(10,11)79)59(78)80-49(39(9)29-31-69)58(77)66(14)48(37(6)7)53(72)62-43(33-40-24-19-17-20-25-40)54(73)64(12)45(34-41-26-21-18-22-27-41)56(75)68-30-23-28-44(68)51(70)63-46/h17-22,24-27,35-39,42-50,69,79H,16,23,28-34H2,1-15H3,(H,61,71)(H,62,72)(H,63,70)/t38-,39-,42-,43+,44-,45+,46-,47+,48-,49+,50-/m0/s1

> <INCHI_KEY>
SJMVYAHBOJDUII-VOHMGLQJSA-N

> <FORMULA>
C60H92N8O12

> <MOLECULAR_WEIGHT>
1117.44

> <EXACT_MASS>
1116.683470434

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
172

> <JCHEM_AVERAGE_POLARIZABILITY>
120.79186879066147

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9S,12R,15R,18S,21R,24R,29aS)-21,24-dibenzyl-3-[(2S)-butan-2-yl]-1,7,19-trihydroxy-15-[(2S)-4-hydroxybutan-2-yl]-12-(2-hydroxypropan-2-yl)-5,11,17,23-tetramethyl-9-(2-methylpropyl)-6,18-bis(propan-2-yl)-3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,17H,18H,21H,22H,23H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
6.746116066000004

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.509807371058882

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.015274553945601

> <JCHEM_PKA_STRONGEST_BASIC>
1.6485305744092202

> <JCHEM_POLAR_SURFACE_AREA>
266.08

> <JCHEM_REFRACTIVITY>
303.1932

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9S,12R,15R,18S,21R,24R,29aS)-21,24-dibenzyl-3-[(2S)-butan-2-yl]-1,7,19-trihydroxy-15-[(2S)-4-hydroxybutan-2-yl]-12-(2-hydroxypropan-2-yl)-6,18-diisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3H,6H,9H,12H,15H,18H,21H,24H,27H,28H,29H,29aH-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f46d40187c8>
Download
PDB for #<Metabolite:0x00007f46d40187c8>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -2.348   0.883   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.819  -2.217   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.430   0.421   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.740   0.652   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.792   1.493   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.941 -13.101   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.850 -14.757   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.101  -2.120   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.091  -9.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.182  -4.649   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.095  -4.026   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.434  -8.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.456  -3.794   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.296  -9.332   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.700  -5.791   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.702   0.151   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.482 -15.603   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.698  -9.432   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.170 -16.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.438 -14.064   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.213 -10.893   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.675  -8.280   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.949  -7.466   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.816 -15.678   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.083 -13.332   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.704 -11.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.167  -8.590   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.013  -5.927   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.554 -11.617   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.226  -8.244   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.531 -12.768   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.340  -1.235   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.417 -13.407   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.173 -10.362   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.863  -1.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.769   0.342   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.417 -13.326   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.746  -1.388   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.068 -10.156   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.772 -14.139   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.681 -10.052   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.772  -2.666   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.374 -11.868   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.569  -5.391   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.150  -9.211   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.435  -2.195   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.255  -1.119   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.461 -12.118   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.560  -9.846   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.472  -6.113   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.002  -3.959   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.763  -1.429   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.937 -12.343   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.685 -11.060   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.728  -3.874   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.636  -7.749   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.080  -1.463   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.537 -10.997   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.429  -7.652   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.827  -5.381   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0       3.249  -2.891   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      -0.019 -11.136   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      -2.478  -3.735   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      -2.642  -9.521   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0       0.232  -2.271   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0       3.028 -10.687   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0       5.161  -5.305   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0      -3.613  -6.598   0.000  0.00  0.00           N+0
HETATM   69  O   UNK     0       7.016 -14.230   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -4.958  -2.752   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       3.786  -0.278   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       0.370 -13.774   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -4.040 -11.792   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       7.108  -3.189   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -6.038  -8.385   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -1.036   0.076   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       5.022 -12.458   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       7.740  -8.459   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       8.559  -6.736   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       5.074  -8.384   0.000  0.00  0.00           O+0
HETATM   81  H   UNK     0      -5.057  -0.581   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.577 -10.466   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.296  -2.442   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.062 -12.675   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.646  -4.290   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.664 -10.672   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.789  -2.927   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.254  -0.809   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.985 -11.894   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.582  -8.694   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.516  -4.573   0.000  0.00  0.00           H+0
CONECT    1   16                                                            
CONECT    2   35                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   36                                                            
CONECT    6   37                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9   39                                                            
CONECT   10   60                                                            
CONECT   11   60                                                            
CONECT   12   64                                                            
CONECT   13   65                                                            
CONECT   14   66                                                            
CONECT   15   67                                                            
CONECT   16    1   38                                                       
CONECT   17   19   20                                                       
CONECT   18   21   22                                                       
CONECT   19   17   24                                                       
CONECT   20   17   25                                                       
CONECT   21   18   26                                                       
CONECT   22   18   27                                                       
CONECT   23   28   30                                                       
CONECT   24   19   40                                                       
CONECT   25   20   40                                                       
CONECT   26   21   41                                                       
CONECT   27   22   41                                                       
CONECT   28   23   44                                                       
CONECT   29   31   39                                                       
CONECT   30   23   68                                                       
CONECT   31   29   69                                                       
CONECT   32   35   42                                                       
CONECT   33   40   43                                                       
CONECT   34   41   45                                                       
CONECT   35    2    3   32                                                  
CONECT   36    4    5   47                                                  
CONECT   37    6    7   48                                                  
CONECT   38    8   16   46   81                                             
CONECT   39    9   29   49   82                                             
CONECT   40   24   25   33                                                  
CONECT   41   26   27   34                                                  
CONECT   42   32   55   61   83                                             
CONECT   43   33   54   62   84                                             
CONECT   44   28   51   68   85                                             
CONECT   45   34   56   64   86                                             
CONECT   46   38   57   63   87                                             
CONECT   47   36   52   65   88                                             
CONECT   48   37   53   66   89                                             
CONECT   49   39   58   80   90                                             
CONECT   50   59   60   67   91                                             
CONECT   51   44   63   70                                                  
CONECT   52   47   61   71                                                  
CONECT   53   48   62   72                                                  
CONECT   54   43   64   73                                                  
CONECT   55   42   67   74                                                  
CONECT   56   45   68   75                                                  
CONECT   57   46   65   76                                                  
CONECT   58   49   66   77                                                  
CONECT   59   50   78   80                                                  
CONECT   60   10   11   50   79                                             
CONECT   61   42   52                                                       
CONECT   62   43   53                                                       
CONECT   63   46   51                                                       
CONECT   64   12   45   54                                                  
CONECT   65   13   47   57                                                  
CONECT   66   14   48   58                                                  
CONECT   67   15   50   55                                                  
CONECT   68   30   44   56                                                  
CONECT   69   31                                                            
CONECT   70   51                                                            
CONECT   71   52                                                            
CONECT   72   53                                                            
CONECT   73   54                                                            
CONECT   74   55                                                            
CONECT   75   56                                                            
CONECT   76   57                                                            
CONECT   77   58                                                            
CONECT   78   59                                                            
CONECT   79   60                                                            
CONECT   80   49   59                                                       
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   42                                                            
CONECT   84   43                                                            
CONECT   85   44                                                            
CONECT   86   45                                                            
CONECT   87   46                                                            
CONECT   88   47                                                            
CONECT   89   48                                                            
CONECT   90   49                                                            
CONECT   91   50                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  188    0
END

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3D PDB for #<Metabolite:0x00007f46d40187c8>
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SMILES for #<Metabolite:0x00007f46d40187c8>
[H][C@](C)(CCO)[C@@]1([H])OC(=O)[C@]([H])(N(C)C(=O)[C@]([H])(CC(C)C)N=C(O)[C@@]([H])(C(C)C)N(C)C(=O)[C@@]([H])(N=C(O)[C@]2([H])CCCN2C(=O)[C@@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@@]([H])(CC2=CC=CC=C2)N=C(O)[C@]([H])(C(C)C)N(C)C1=O)[C@@]([H])(C)CC)C(C)(C)O
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INCHI for #<Metabolite:0x00007f46d40187c8>
InChI=1S/C60H92N8O12/c1-16-38(8)46-57(76)65(13)47(36(4)5)52(71)61-42(32-35(2)3)55(74)67(15)50(60(10,11)79)59(78)80-49(39(9)29-31-69)58(77)66(14)48(37(6)7)53(72)62-43(33-40-24-19-17-20-25-40)54(73)64(12)45(34-41-26-21-18-22-27-41)56(75)68-30-23-28-44(68)51(70)63-46/h17-22,24-27,35-39,42-50,69,79H,16,23,28-34H2,1-15H3,(H,61,71)(H,62,72)(H,63,70)/t38-,39-,42-,43+,44-,45+,46-,47+,48-,49+,50-/m0/s1
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SynonymsNot Available
Molecular FormulaC60H92N8O12
Average Mass1117.44
Monoisotopic Mass1116.683470434
IUPAC Name(3S,6R,9S,12R,15R,18S,21R,24R,29aS)-21,24-dibenzyl-3-[(2S)-butan-2-yl]-1,7,19-trihydroxy-15-[(2S)-4-hydroxybutan-2-yl]-12-(2-hydroxypropan-2-yl)-5,11,17,23-tetramethyl-9-(2-methylpropyl)-6,18-bis(propan-2-yl)-3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,17H,18H,21H,22H,23H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone
Traditional Name(3S,6R,9S,12R,15R,18S,21R,24R,29aS)-21,24-dibenzyl-3-[(2S)-butan-2-yl]-1,7,19-trihydroxy-15-[(2S)-4-hydroxybutan-2-yl]-12-(2-hydroxypropan-2-yl)-6,18-diisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-3H,6H,9H,12H,15H,18H,21H,24H,27H,28H,29H,29aH-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone
CAS Registry NumberNot Available
SMILES
[H][C@](C)(CCO)[C@@]1([H])OC(=O)[C@]([H])(N(C)C(=O)[C@]([H])(CC(C)C)N=C(O)[C@@]([H])(C(C)C)N(C)C(=O)[C@@]([H])(N=C(O)[C@]2([H])CCCN2C(=O)[C@@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@@]([H])(CC2=CC=CC=C2)N=C(O)[C@]([H])(C(C)C)N(C)C1=O)[C@@]([H])(C)CC)C(C)(C)O
InChI Identifier
InChI=1S/C60H92N8O12/c1-16-38(8)46-57(76)65(13)47(36(4)5)52(71)61-42(32-35(2)3)55(74)67(15)50(60(10,11)79)59(78)80-49(39(9)29-31-69)58(77)66(14)48(37(6)7)53(72)62-43(33-40-24-19-17-20-25-40)54(73)64(12)45(34-41-26-21-18-22-27-41)56(75)68-30-23-28-44(68)51(70)63-46/h17-22,24-27,35-39,42-50,69,79H,16,23,28-34H2,1-15H3,(H,61,71)(H,62,72)(H,63,70)/t38-,39-,42-,43+,44-,45+,46-,47+,48-,49+,50-/m0/s1
InChI KeySJMVYAHBOJDUII-VOHMGLQJSA-N