(Q82902569)

English

24-Norchola-1,5,20,22-tetraene-4-carboxylic acid, 11-(acetyloxy)-14,15,21,23-diepoxy-6-hydroxy-4,8-dimethyl-3,7-dioxo-12-(1-oxopropoxy)-, methyl ester, (4beta,11beta,12alpha,13alpha,14beta,15beta,17alpha)-

group of stereoisomers with the chemical formula C₃₂H₃₆O₁₁

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

596.2257619719999 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₂H₃₆O₁₁

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canonical SMILES

O=C(OC1C(OC(=O)CC)C2(C)C(C3=COC=C3)CC4OC42C5(C(=O)C(O)=C6C(C(=O)OC)(C(=O)C=CC6(C)C15)C)C)C

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isomeric SMILES

CCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2C(C)(C(=O)C(O)=C3[C@@](C)(C(=O)OC)C(=O)C=C[C@@]32C)C23O[C@H]2C[C@@H](c2ccoc2)[C@]13C

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Identifiers

InChI

InChI=1S/C32H36O11/c1-8-20(35)42-26-22(41-15(2)33)24-28(3)11-9-18(34)29(4,27(38)39-7)23(28)21(36)25(37)31(24,6)32-19(43-32)13-17(30(26,32)5)16-10-12-40-14-16/h9-12,14,17,19,22,24,26,36H,8,13H2,1-7H3/t17-,19-,22+,24+,26-,28-,29-,30+,31?,32?/m0/s1

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InChIKey

MSPSOUKLPSVQMY-PPERBCCSSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID501356645

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(Q82902569)

24-Norchola-1,5,20,22-tetraene-4-carboxylic acid, 11-(acetyloxy)-14,15,21,23-diepoxy-6-hydroxy-4,8-dimethyl-3,7-dioxo-12-(1-oxopropoxy)-, methyl ester, (4beta,11beta,12alpha,13alpha,14beta,15beta,17alpha)-

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