(Q82909758)

English

[2-(2,6-Dichloroanilino)phenyl]acetic acid--methyl 11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate (1/1)

group of stereoisomers with the chemical formula C₃₆H₄₉Cl₂NO₇

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

677.288608268 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₆H₄₉Cl₂NO₇

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based on heuristic

inferred from SMILES

canonical SMILES

CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCCCC(C)(O)CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl

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based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C22H38O5.C14H11Cl2NO2/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3;1-7,17H,8H2,(H,18,19)/t17-,18-,20-,22?;/m1./s1

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InChIKey

XWGPGHFOSMOFBV-DPCDSSFHSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID401362584

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(Q82909758)

[2-(2,6-Dichloroanilino)phenyl]acetic acid--methyl 11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate (1/1)

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