(Q82960668)

English

1-Acetyl-5-chloro-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate--19-norpregna-1(10),2,4-trien-20-yne-3,17-diol (1/1)

group of stereoisomers with the chemical formula C₄₄H₅₃ClO₆

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

712.3530670959999 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₄₄H₅₃ClO₆

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based on heuristic

inferred from SMILES

canonical SMILES

C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C.CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C.CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5CC5[C@]4(C)[C@H]3CC[C@@]21C

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C24H29ClO4.C20H24O2/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3;1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h10-11,14-18H,5-9H2,1-4H3;1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t14-,15+,16-,17-,18?,22-,23-,24-;16-,17-,18+,19+,20+/m01/s1

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InChIKey

RWYFURDDADFSHT-RBBHPAOJSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID001403326

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(Q82960668)

1-Acetyl-5-chloro-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate--19-norpregna-1(10),2,4-trien-20-yne-3,17-diol (1/1)

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