Showing metabocard for Paenilarvin C (MMDBc0020302)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 10:17:47 UTC
Update Date2022-08-31 06:46:33 UTC
Metabolite IDMMDBc0020302
Metabolite Identification
Common NamePaenilarvin C
DescriptionPaenilarvin C belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on Paenilarvin C.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb0d50b7f8>


  Mrv1652305152112172D          

 85 87  0  0  1  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007fdb0d50b7f8>

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3D SDF for #<Metabolite:0x00007fdb0d50b7f8>

  Mrv1652305152112172D          

 85 87  0  0  1  0            999 V2000
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    1.7518    1.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110    1.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696   -2.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573   -0.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6091   -0.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626   -1.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    1.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913   -0.1529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -2.2328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -0.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287   -0.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8909   -2.2809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 27  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27 11  1  0  0  0  0
 28 14  2  0  0  0  0
 28 15  1  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  1  0  0  0
 29 22  1  0  0  0  0
 30 16  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  6  0  0  0
 32 21  1  6  0  0  0
 33 23  1  6  0  0  0
 34 24  1  1  0  0  0
 35 25  1  1  0  0  0
 36 26  1  1  0  0  0
 37 13  1  0  0  0  0
 38 19  1  0  0  0  0
 39 23  1  0  0  0  0
 40 24  1  0  0  0  0
 41 25  1  0  0  0  0
 42 26  1  0  0  0  0
 43 22  1  0  0  0  0
 44 34  1  0  0  0  0
 45 32  1  0  0  0  0
 46 33  1  0  0  0  0
 47 35  1  0  0  0  0
 48 36  1  0  0  0  0
 49 37  1  0  0  0  0
 50 31  1  0  0  0  0
 51 38  2  0  0  0  0
 52 39  2  0  0  0  0
 53 40  2  0  0  0  0
 54 41  2  0  0  0  0
 55 42  2  0  0  0  0
 56 29  1  0  0  0  0
 56 44  2  0  0  0  0
 57 33  1  0  0  0  0
 57 43  2  0  0  0  0
 58 31  1  0  0  0  0
 58 47  2  0  0  0  0
 59 32  1  0  0  0  0
 59 46  2  0  0  0  0
 60 34  1  0  0  0  0
 60 48  2  0  0  0  0
 61 35  1  0  0  0  0
 61 45  2  0  0  0  0
 62 36  1  0  0  0  0
 62 49  2  0  0  0  0
 63 20  1  0  0  0  0
 63 37  1  0  0  0  0
 63 50  1  0  0  0  0
 64 30  1  0  0  0  0
 65 38  1  0  0  0  0
 66 39  1  0  0  0  0
 67 40  1  0  0  0  0
 68 41  1  0  0  0  0
 69 42  1  0  0  0  0
 43 70  1  4  0  0  0
 44 71  1  4  0  0  0
 45 72  1  4  0  0  0
 46 73  1  4  0  0  0
 47 74  1  4  0  0  0
 48 75  1  4  0  0  0
 49 76  1  4  0  0  0
 77 50  2  0  0  0  0
 29 78  1  6  0  0  0
 31 79  1  6  0  0  0
 32 80  1  1  0  0  0
 33 81  1  6  0  0  0
 34 82  1  6  0  0  0
 35 83  1  1  0  0  0
 36 84  1  1  0  0  0
 37 85  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020302

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12CCCN1C(=O)[C@]([H])(CCC(O)=N)N=C(O)[C@@]([H])(CC(O)=N)N=C(O)[C@@]([H])(CC1=CC=C(O)C=C1)N=C(O)[C@]([H])(CC(O)=N)N=C(O)C[C@]([H])(CCCCCCCCCC(C)C)N=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@@]([H])(CC(O)=N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C50H77N13O14/c1-27(2)11-8-6-4-3-5-7-9-12-29-22-43(70)57-33(23-39(52)66)46(73)59-32(21-28-14-16-30(64)17-15-28)45(72)61-35(25-41(54)68)47(74)58-31(18-19-38(51)65)50(77)63-20-10-13-37(63)49(76)62-36(26-42(55)69)48(75)60-34(24-40(53)67)44(71)56-29/h14-17,27,29,31-37,64H,3-13,18-26H2,1-2H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,71)(H,57,70)(H,58,74)(H,59,73)(H,60,75)(H,61,72)(H,62,76)/t29-,31-,32+,33-,34-,35+,36+,37+/m0/s1

> <INCHI_KEY>
BAZZDDBHNIGLGB-AWNDOMLDSA-N

> <FORMULA>
C50H77N13O14

> <MOLECULAR_WEIGHT>
1084.243

> <EXACT_MASS>
1083.571294211

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
113.5963082122504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3R,6S,9S,13S,16R,19R,22S,27aR)-1,4,7,11,14,17,20-heptahydroxy-3,6,13,19-tetrakis[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-9-(10-methylundecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanimidic acid

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
5.108895750666665

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.235491079449077

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7911529681476566

> <JCHEM_POLAR_SURFACE_AREA>
489.0700000000003

> <JCHEM_REFRACTIVITY>
330.1519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9S,13S,16R,19R,22S,27aR)-1,4,7,11,14,17,20-heptahydroxy-3,6,13,19-tetrakis(C-hydroxycarbonimidoylmethyl)-16-[(4-hydroxyphenyl)methyl]-9-(10-methylundecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb0d50b7f8>
Download
PDB for #<Metabolite:0x00007fdb0d50b7f8>
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     -13.317  -3.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.984  -1.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.315  -3.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.649  -2.570   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.981  -2.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.983  -3.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.648  -3.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.316  -2.570   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.314  -2.570   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.152  -5.308   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.650  -3.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.020  -3.340   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.624  -5.114   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.537   5.811   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.154   3.530   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.221   6.609   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.837   4.329   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.754   0.219   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.787   1.759   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.809  -3.915   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.820   3.472   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.317  -0.886   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.434   2.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.303  -4.967   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.804   2.616   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.320  -4.284   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.984  -2.570   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.504   4.271   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.353  -2.570   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.870   5.869   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.404  -0.522   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.787   1.933   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.609   1.245   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.337  -3.427   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.770   1.076   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.353  -2.744   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  -3.601   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.137   2.500   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.022   3.389   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.953  -5.708   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.487   3.414   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.637  -5.083   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.311   0.281   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.020  -2.628   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.104   1.134   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.120   1.991   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.120   1.817   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.003  -3.485   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.020  -2.802   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.720  -1.320   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      17.454   1.701   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      -0.216   2.472   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0       2.636  -4.909   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       8.137   2.674   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      11.987  -4.342   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       2.670  -3.369   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       1.110   1.598   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      13.437   1.018   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       5.437   1.192   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       6.687  -2.686   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       9.454   1.875   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      10.670  -3.543   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      14.687  -2.860   0.000  0.00  0.00           N+0
HETATM   64  O   UNK     0       1.554   6.667   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      16.171   4.039   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.847   4.919   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       3.920  -7.247   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       9.521   4.954   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      10.603  -6.622   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -1.223   0.153   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       4.053  -1.089   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       8.070  -0.406   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       3.270   3.275   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      12.154   3.356   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       7.970  -5.025   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      12.054  -1.262   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      16.070  -0.579   0.000  0.00  0.00           O+0
HETATM   78  H   UNK     0       1.337  -4.110   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      13.370  -2.061   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.470   2.731   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.784  -0.285   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.987  -4.168   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.737  -0.464   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.387  -1.205   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      14.730  -4.258   0.000  0.00  0.00           H+0
CONECT    1   27                                                            
CONECT    2   27                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   12                                                       
CONECT   10   13   20                                                       
CONECT   11    8   27                                                       
CONECT   12    9   29                                                       
CONECT   13   10   37                                                       
CONECT   14   16   28                                                       
CONECT   15   17   28                                                       
CONECT   16   14   30                                                       
CONECT   17   15   30                                                       
CONECT   18   19   31                                                       
CONECT   19   18   38                                                       
CONECT   20   10   63                                                       
CONECT   21   28   32                                                       
CONECT   22   29   43                                                       
CONECT   23   33   39                                                       
CONECT   24   34   40                                                       
CONECT   25   35   41                                                       
CONECT   26   36   42                                                       
CONECT   27    1    2   11                                                  
CONECT   28   14   15   21                                                  
CONECT   29   12   22   56   78                                             
CONECT   30   16   17   64                                                  
CONECT   31   18   50   58   79                                             
CONECT   32   21   45   59   80                                             
CONECT   33   23   46   57   81                                             
CONECT   34   24   44   60   82                                             
CONECT   35   25   47   61   83                                             
CONECT   36   26   48   62   84                                             
CONECT   37   13   49   63   85                                             
CONECT   38   19   51   65                                                  
CONECT   39   23   52   66                                                  
CONECT   40   24   53   67                                                  
CONECT   41   25   54   68                                                  
CONECT   42   26   55   69                                                  
CONECT   43   22   57   70                                                  
CONECT   44   34   56   71                                                  
CONECT   45   32   61   72                                                  
CONECT   46   33   59   73                                                  
CONECT   47   35   58   74                                                  
CONECT   48   36   60   75                                                  
CONECT   49   37   62   76                                                  
CONECT   50   31   63   77                                                  
CONECT   51   38                                                            
CONECT   52   39                                                            
CONECT   53   40                                                            
CONECT   54   41                                                            
CONECT   55   42                                                            
CONECT   56   29   44                                                       
CONECT   57   33   43                                                       
CONECT   58   31   47                                                       
CONECT   59   32   46                                                       
CONECT   60   34   48                                                       
CONECT   61   35   45                                                       
CONECT   62   36   49                                                       
CONECT   63   20   37   50                                                  
CONECT   64   30                                                            
CONECT   65   38                                                            
CONECT   66   39                                                            
CONECT   67   40                                                            
CONECT   68   41                                                            
CONECT   69   42                                                            
CONECT   70   43                                                            
CONECT   71   44                                                            
CONECT   72   45                                                            
CONECT   73   46                                                            
CONECT   74   47                                                            
CONECT   75   48                                                            
CONECT   76   49                                                            
CONECT   77   50                                                            
CONECT   78   29                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  174    0
END

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3D PDB for #<Metabolite:0x00007fdb0d50b7f8>
Download
SMILES for #<Metabolite:0x00007fdb0d50b7f8>
[H][C@]12CCCN1C(=O)[C@]([H])(CCC(O)=N)N=C(O)[C@@]([H])(CC(O)=N)N=C(O)[C@@]([H])(CC1=CC=C(O)C=C1)N=C(O)[C@]([H])(CC(O)=N)N=C(O)C[C@]([H])(CCCCCCCCCC(C)C)N=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@@]([H])(CC(O)=N)N=C2O
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INCHI for #<Metabolite:0x00007fdb0d50b7f8>
InChI=1S/C50H77N13O14/c1-27(2)11-8-6-4-3-5-7-9-12-29-22-43(70)57-33(23-39(52)66)46(73)59-32(21-28-14-16-30(64)17-15-28)45(72)61-35(25-41(54)68)47(74)58-31(18-19-38(51)65)50(77)63-20-10-13-37(63)49(76)62-36(26-42(55)69)48(75)60-34(24-40(53)67)44(71)56-29/h14-17,27,29,31-37,64H,3-13,18-26H2,1-2H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,71)(H,57,70)(H,58,74)(H,59,73)(H,60,75)(H,61,72)(H,62,76)/t29-,31-,32+,33-,34-,35+,36+,37+/m0/s1
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SynonymsNot Available
Molecular FormulaC50H77N13O14
Average Mass1084.243
Monoisotopic Mass1083.571294211
IUPAC Name3-[(3R,6S,9S,13S,16R,19R,22S,27aR)-1,4,7,11,14,17,20-heptahydroxy-3,6,13,19-tetrakis[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-9-(10-methylundecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanimidic acid
Traditional Name3-[(3R,6S,9S,13S,16R,19R,22S,27aR)-1,4,7,11,14,17,20-heptahydroxy-3,6,13,19-tetrakis(C-hydroxycarbonimidoylmethyl)-16-[(4-hydroxyphenyl)methyl]-9-(10-methylundecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@]12CCCN1C(=O)[C@]([H])(CCC(O)=N)N=C(O)[C@@]([H])(CC(O)=N)N=C(O)[C@@]([H])(CC1=CC=C(O)C=C1)N=C(O)[C@]([H])(CC(O)=N)N=C(O)C[C@]([H])(CCCCCCCCCC(C)C)N=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@@]([H])(CC(O)=N)N=C2O
InChI Identifier
InChI=1S/C50H77N13O14/c1-27(2)11-8-6-4-3-5-7-9-12-29-22-43(70)57-33(23-39(52)66)46(73)59-32(21-28-14-16-30(64)17-15-28)45(72)61-35(25-41(54)68)47(74)58-31(18-19-38(51)65)50(77)63-20-10-13-37(63)49(76)62-36(26-42(55)69)48(75)60-34(24-40(53)67)44(71)56-29/h14-17,27,29,31-37,64H,3-13,18-26H2,1-2H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,71)(H,57,70)(H,58,74)(H,59,73)(H,60,75)(H,61,72)(H,62,76)/t29-,31-,32+,33-,34-,35+,36+,37+/m0/s1
InChI KeyBAZZDDBHNIGLGB-AWNDOMLDSA-N