(Q83063305)

English

Pregna-1,4-diene-3,20-dione, 9-fluoro-11-hydroxy-16-methyl-21-((3-sulfobenzoyl)oxy)-, monosodium salt, (11beta,16alpha)-

group of stereoisomers with the chemical formula C₂₉H₃₂FNaO₈S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

582.1699614839999 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₉H₃₂FNaO₈S

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based on heuristic

inferred from SMILES

canonical SMILES

CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)COC(=O)c1cccc(S(=O)(=O)[O-])c1.[Na+]

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)c1cccc(S(=O)(=O)[O-])c1.[Na+]

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C29H33FO8S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-28(18,3)29(21,30)24(33)14-27(22,2)25(16)23(32)15-38-26(34)17-5-4-6-20(12-17)39(35,36)37;/h4-6,9-10,12-13,16,21-22,24-25,33H,7-8,11,14-15H2,1-3H3,(H,35,36,37);/q;+1/p-1/t16-,21+,22+,24+,25-,27+,28+,29?;/m1./s1

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InChIKey

YSGNXNJCNVKEIN-RDBMFYIASA-M

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26 December 2021

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DSSTOX compound identifier

DTXCID60113347

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(Q83063305)

Pregna-1,4-diene-3,20-dione, 9-fluoro-11-hydroxy-16-methyl-21-((3-sulfobenzoyl)oxy)-, monosodium salt, (11beta,16alpha)-

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