(Q82887527)

English

Sodium 3-{[(9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl)oxy]carbonyl}benzene-1-sulfonate

group of stereoisomers with the chemical formula C₂₉H₃₂FNaO₉S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

598.1648761039999 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₃₂FNaO₉S

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based on heuristic

inferred from SMILES

canonical SMILES

CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)[O-])c1.[Na+]

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)[O-])c1.[Na+]

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38);/q;+1/p-1/t16-,21?,22?,23-,26-,27-,28?,29-;/m0./s1

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InChIKey

RPBJOYICBFNIMN-CCYSTKGNSA-M

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26 December 2021

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DSSTOX compound identifier

DTXCID401345293

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(Q82887527)

Sodium 3-{[(9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl)oxy]carbonyl}benzene-1-sulfonate

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