Showing metabocard for 11,11′-dideoxyverticillin A (MMDBc0028752)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 18:31:10 UTC
Update Date2022-08-31 06:53:57 UTC
Metabolite IDMMDBc0028752
Metabolite Identification
Common Name11,11′-dideoxyverticillin A
DescriptionVerticillin belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review a significant number of articles have been published on Verticillin.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46e55c4b20>


  Mrv1652305152120312D          

 46 55  0  0  1  0            999 V2000
    7.8070   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    2.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3281   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556   -0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -1.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270    0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734   -1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293   -0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855   -1.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9017    0.9085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3268   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648   -0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623   -1.8549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5249    1.4011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5498   -0.6087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2374    0.1549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0063   -0.3937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7809   -0.0601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2726   -1.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    1.4606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5160   -0.9914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    0.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478   -1.2712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394    0.8174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268   -2.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    2.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1716    1.0236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6749   -0.7323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2214   -2.1158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    1.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
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 10  6  1  0  0  0  0
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 15  9  2  0  0  0  0
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 35 19  1  0  0  0  0
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 29 35  1  6  0  0  0
 36 20  1  0  0  0  0
 36 22  1  0  0  0  0
 30 36  1  6  0  0  0
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 38 22  2  0  0  0  0
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 44 30  1  0  0  0  0
 44 42  1  0  0  0  0
 19 45  1  6  0  0  0
 20 46  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f46e55c4b20>

Download
3D SDF for #<Metabolite:0x00007f46e55c4b20>

  Mrv1652305152120312D          

 46 55  0  0  1  0            999 V2000
    7.8070   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    2.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3281   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556   -0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -1.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270    0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734   -1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293   -0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855   -1.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9017    0.9085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3268   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648   -0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623   -1.8549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5249    1.4011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5498   -0.6087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2374    0.1549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0063   -0.3937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7809   -0.0601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2726   -1.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    1.4606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5160   -0.9914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    0.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478   -1.2712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394    0.8174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1903   -0.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   -1.4773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    1.0236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6749   -0.7323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.2785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214   -2.1158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    1.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  2  0  0  0  0
 18 16  1  0  0  0  0
 25  1  1  1  0  0  0
 25 21  1  0  0  0  0
 26  2  1  1  0  0  0
 26 22  1  0  0  0  0
 27 13  1  0  0  0  0
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 27 19  1  0  0  0  0
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 32 18  1  0  0  0  0
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 33  3  1  0  0  0  0
 33 23  1  0  0  0  0
 33 25  1  0  0  0  0
 34  4  1  0  0  0  0
 34 24  1  0  0  0  0
 34 26  1  0  0  0  0
 35 19  1  0  0  0  0
 35 21  1  0  0  0  0
 29 35  1  6  0  0  0
 36 20  1  0  0  0  0
 36 22  1  0  0  0  0
 30 36  1  6  0  0  0
 37 21  2  0  0  0  0
 38 22  2  0  0  0  0
 39 23  2  0  0  0  0
 40 24  2  0  0  0  0
 41 25  1  0  0  0  0
 42 26  1  0  0  0  0
 43 29  1  0  0  0  0
 43 41  1  0  0  0  0
 44 30  1  0  0  0  0
 44 42  1  0  0  0  0
 19 45  1  6  0  0  0
 20 46  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0028752

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12NC3=CC=CC=C3[C@]1(C[C@]13SS[C@](C)(N(C)C1=O)C(=O)N23)[C@]12C[C@]34SS[C@](C)(N(C)C3=O)C(=O)N4[C@@]1([H])NC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C30H28N6O4S4/c1-25-21(37)35-19-27(15-9-5-7-11-17(15)31-19,13-29(35,43-41-25)23(39)33(25)3)28-14-30-24(40)34(4)26(2,42-44-30)22(38)36(30)20(28)32-18-12-8-6-10-16(18)28/h5-12,19-20,31-32H,13-14H2,1-4H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1

> <INCHI_KEY>
PVVLIIZIQXDFSP-PNVYSBBASA-N

> <FORMULA>
C30H28N6O4S4

> <MOLECULAR_WEIGHT>
664.83

> <EXACT_MASS>
664.105488102

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
65.09397025381793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.673004038666666

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.076103166718507

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.076103166718507

> <JCHEM_PKA_STRONGEST_BASIC>
2.333132954706449

> <JCHEM_POLAR_SURFACE_AREA>
105.29999999999998

> <JCHEM_REFRACTIVITY>
174.84839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f46e55c4b20>
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PDB for #<Metabolite:0x00007f46e55c4b20>
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      14.573  -4.619   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.761   3.882   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.546  -1.579   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.660   0.968   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.352  -0.743   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.051  -0.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.032  -2.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.370   1.403   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.817  -0.267   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.586  -0.580   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.177  -3.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.226   2.433   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.735  -0.149   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.698   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.961  -1.297   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.441   0.450   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.642  -2.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.761   1.957   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.120  -2.543   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.283   1.696   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.810  -3.740   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.593   2.893   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.001  -0.469   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.402  -0.378   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.556  -3.463   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.847   2.615   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.493  -1.136   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.910   0.289   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.212  -0.735   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.191  -0.112   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       7.975  -3.574   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       8.427   2.727   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      14.030  -1.851   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       2.373   1.004   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      10.729  -2.373   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       5.674   1.526   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      11.250  -5.174   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.934   4.569   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.589   0.954   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.222  -1.717   0.000  0.00  0.00           O+0
HETATM   41  S   UNK     0      12.349  -2.758   0.000  0.00  0.00           S+0
HETATM   42  S   UNK     0       4.054   1.911   0.000  0.00  0.00           S+0
HETATM   43  S   UNK     0      12.460  -1.367   0.000  0.00  0.00           S+0
HETATM   44  S   UNK     0       3.943   0.520   0.000  0.00  0.00           S+0
HETATM   45  H   UNK     0       9.747  -3.950   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.656   3.102   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    5   11                                                       
CONECT    8    6   12                                                       
CONECT    9    5   15                                                       
CONECT   10    6   16                                                       
CONECT   11    7   17                                                       
CONECT   12    8   18                                                       
CONECT   13   27   29                                                       
CONECT   14   28   30                                                       
CONECT   15    9   17   27                                                  
CONECT   16   10   18   28                                                  
CONECT   17   11   15   31                                                  
CONECT   18   12   16   32                                                  
CONECT   19   27   31   35   45                                             
CONECT   20   28   32   36   46                                             
CONECT   21   25   35   37                                                  
CONECT   22   26   36   38                                                  
CONECT   23   29   33   39                                                  
CONECT   24   30   34   40                                                  
CONECT   25    1   21   33   41                                             
CONECT   26    2   22   34   42                                             
CONECT   27   13   15   19   28                                             
CONECT   28   14   16   20   27                                             
CONECT   29   13   23   35   43                                             
CONECT   30   14   24   36   44                                             
CONECT   31   17   19                                                       
CONECT   32   18   20                                                       
CONECT   33    3   23   25                                                  
CONECT   34    4   24   26                                                  
CONECT   35   19   21   29                                                  
CONECT   36   20   22   30                                                  
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   24                                                            
CONECT   41   25   43                                                       
CONECT   42   26   44                                                       
CONECT   43   29   41                                                       
CONECT   44   30   42                                                       
CONECT   45   19                                                            
CONECT   46   20                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  110    0
END

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3D PDB for #<Metabolite:0x00007f46e55c4b20>
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SMILES for #<Metabolite:0x00007f46e55c4b20>
[H][C@]12NC3=CC=CC=C3[C@]1(C[C@]13SS[C@](C)(N(C)C1=O)C(=O)N23)[C@]12C[C@]34SS[C@](C)(N(C)C3=O)C(=O)N4[C@@]1([H])NC1=CC=CC=C21
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INCHI for #<Metabolite:0x00007f46e55c4b20>
InChI=1S/C30H28N6O4S4/c1-25-21(37)35-19-27(15-9-5-7-11-17(15)31-19,13-29(35,43-41-25)23(39)33(25)3)28-14-30-24(40)34(4)26(2,42-44-30)22(38)36(30)20(28)32-18-12-8-6-10-16(18)28/h5-12,19-20,31-32H,13-14H2,1-4H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1
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Synonyms
ValueSource
Verticillin aMeSH
VerticillinsMeSH
11,11'-Dideoxyverticillin aMeSH
11'-Deoxyverticillin aMeSH
Molecular FormulaC30H28N6O4S4
Average Mass664.83
Monoisotopic Mass664.105488102
IUPAC Name(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione
Traditional Name(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione
CAS Registry NumberNot Available
SMILES
[H][C@]12NC3=CC=CC=C3[C@]1(C[C@]13SS[C@](C)(N(C)C1=O)C(=O)N23)[C@]12C[C@]34SS[C@](C)(N(C)C3=O)C(=O)N4[C@@]1([H])NC1=CC=CC=C21
InChI Identifier
InChI=1S/C30H28N6O4S4/c1-25-21(37)35-19-27(15-9-5-7-11-17(15)31-19,13-29(35,43-41-25)23(39)33(25)3)28-14-30-24(40)34(4)26(2,42-44-30)22(38)36(30)20(28)32-18-12-8-6-10-16(18)28/h5-12,19-20,31-32H,13-14H2,1-4H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1
InChI KeyPVVLIIZIQXDFSP-PNVYSBBASA-N