(Q82954021)

English

9-Chloro-10b,11-dihydroxy-7,8-dimethoxy-2,3,6-trimethyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dione--benzene (1/1)

chemical compound

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group of stereoisomers

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subclass of

chemical compound

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mass

551.095155232 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₄H₂₆ClN₃O₆S₂

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

COc1c(Cl)cc2c(c1OC)N(C)C1N3C(=O)C4(C)SSC3(C(=O)N4C)C(O)C21O.c1ccccc1

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

COc1c(Cl)cc2c(c1OC)N(C)[C@@H]1N3C(=O)[C@@]4(C)SSC3(C(=O)N4C)[C@H](O)[C@]21O.c1ccccc1

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based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C18H20ClN3O6S2.C6H6/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2;1-2-4-6-5-3-1/h6,12-13,23,26H,1-5H3;1-6H/t12-,13-,16-,17-,18?;/m1./s1

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InChIKey

VRPFUHCQIFQRAK-HLAHMVKYSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID801398294

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(Q82954021)

9-Chloro-10b,11-dihydroxy-7,8-dimethoxy-2,3,6-trimethyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dione--benzene (1/1)

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