(Q82894499)

English

3-[(11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl)sulfanyl]propanoic acid

chemical compound

In more languages

Statements

group of stereoisomers

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chemical compound

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450.20760980799986 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₄H₃₄O₆S

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CSCCC(=O)O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C[C@]12CCC(=O)C=C1CCC1C2[C@@H](O)C[C@@]2(C)C1CC[C@]2(O)C(=O)CSCCC(=O)O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI=1S/C24H34O6S/c1-22-8-5-15(25)11-14(22)3-4-16-17-6-9-24(30,19(27)13-31-10-7-20(28)29)23(17,2)12-18(26)21(16)22/h11,16-18,21,26,30H,3-10,12-13H2,1-2H3,(H,28,29)/t16?,17?,18-,21?,22-,23-,24-/m0/s1

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XDGQFAAXMMOJNT-YBIJMBQPSA-N

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CAS Registry Number

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1 reference

26 December 2021

UniChem compound ID

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DSSTox substance ID

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DSSTOX compound identifier

DTXCID501350461

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