Fluticasone

C₂₂H₂₇F₃O₄SCAS 90566-53-3444.51 g/mol

Open in Covalent MOL file

Alcohol Alkene Alkyl halide Ketone Sulfide

Properties

Molecular formula: C₂₂H₂₇F₃O₄S
Molar mass: 444.51 g/mol
Exact mass: 444.1582 Da
Melting point: 237–239 °C
logP: 3.47Crippen estimate
Polar surface area: 74.6 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 2
Stereocentres: R, S, S, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number

90566-53-3

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)SCF

InChIKey

MGNNYOODZCAHBA-GQKYHHCASA-N

InChI

InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1

Weigh it out

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-, S-(fluoromethyl) ester, (6α,11β,16α,17α)-
VR 506

Work with Fluticasone

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 acid28416-82-277 % similar Flumetasone2135-17-376 % similar Diflorasone2557-49-576 % similar 6α,9α-Difluoro-11β,17α-dihydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carbothioic acid80473-92-376 % similar Fluticasone propionate80474-14-273 % similar Flumethasone pivalate2002-29-169 % similar Fluticasone furoate397864-44-765 % similar Diflorasone diacetate33564-31-760 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook