6α,9α-Difluoro-11β,17α-dihydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carbothioic acid

C₂₁H₂₆F₂O₄SCAS 80473-92-3412.49 g/mol

Open in Covalent MOL file

Alcohol Alkene Alkyl halide Ketone Thiol

Properties

Molecular formula: C₂₁H₂₆F₂O₄S
Molar mass: 412.49 g/mol
Exact mass: 412.1520 Da
Melting point: 230–231 °C
logP: 2.74Crippen estimate
Polar surface area: 74.6 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 1
Stereocentres: R, S, S, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number

80473-92-3

SMILES

C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)S

InChIKey

GLAJUXBOZSWZMM-IDIDPBNYSA-N

InChI

InChI=1S/C21H26F2O4S/c1-10-6-12-13-8-15(22)14-7-11(24)4-5-18(14,2)20(13,23)16(25)9-19(12,3)21(10,27)17(26)28/h4-5,7,10,12-13,15-16,25,27H,6,8-9H2,1-3H3,(H,26,28)/t10-,12+,13+,15+,16+,18+,19+,20+,21+/m1/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

Androsta-1,4-diene-17-carbothioic acid, 6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxo-, (6α,11β,16α,17α)-
(6α,11β,16α,17α)-6,9-Difluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carbothioic acid

Work with 6α,9α-Difluoro-11β,17α-dihydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carbothioic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

6α,9α-Difluoro-11β,17α-dihydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carboxylic acid28416-82-281 % similar Flumetasone2135-17-380 % similar Diflorasone2557-49-580 % similar Fluticasone90566-53-376 % similar Flumethasone pivalate2002-29-174 % similar Diflorasone diacetate33564-31-762 % similar Halobetasol propionate66852-54-860 % similar Betamethasone378-44-960 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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