(Q82899650)

English

3-{8-Benzyl-3,6,9,12,15,18-hexahydroxy-5-[(1H-indol-3-yl)methyl]-14-(2-methylpropyl)-17-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16-hexaazacyclooctadeca-3,6,9,12,15,18-hexaen-2-yl}propanimidic acid

group of stereoisomers with the chemical formula C₃₈H₅₀N₈O₇S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

762.35231694 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₈H₅₀N₈O₇S

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based on heuristic

inferred from SMILES

canonical SMILES

CSCCC1N=C(O)C(CC(C)C)N=C(O)CN=C(O)C(Cc2ccccc2)N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)C(CCC(=N)O)N=C1O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C38H50N8O7S/c1-22(2)17-29-37(52)44-28(15-16-54-3)36(51)43-27(13-14-32(39)47)35(50)46-31(19-24-20-40-26-12-8-7-11-25(24)26)38(53)45-30(18-23-9-5-4-6-10-23)34(49)41-21-33(48)42-29/h4-12,20,22,27-31,40H,13-19,21H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,51)(H,44,52)(H,45,53)(H,46,50)/t27-,28-,29-,30-,31?/m0/s1

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InChIKey

HOUZPIDCIQWWLS-FGHIVKBXSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID501354170

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(Q82899650)

3-{8-Benzyl-3,6,9,12,15,18-hexahydroxy-5-[(1H-indol-3-yl)methyl]-14-(2-methylpropyl)-17-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16-hexaazacyclooctadeca-3,6,9,12,15,18-hexaen-2-yl}propanimidic acid

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