Diflorasone

C₂₂H₂₈F₂O₅CAS 2557-49-5410.46 g/mol

Open in Covalent MOL file

Alcohol Alkene Alkyl halide Ketone

Properties

Molecular formula: C₂₂H₂₈F₂O₅
Molar mass: 410.46 g/mol
Exact mass: 410.1905 Da
logP: 1.84Crippen estimate
Polar surface area: 94.8 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 2
Stereocentres: S, S, S, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number

2557-49-5

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)CO

InChIKey

WXURHACBFYSXBI-XHIJKXOTSA-N

InChI

InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1

Weigh it out

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

Names and synonyms

3 names

Pregna-1,4-diene-3,20-dione, 6,9-difluoro-11,17,21-trihydroxy-16-methyl-, (6α,11β,16β)-
Pregna-1,4-diene-3,20-dione, 6α,9-difluoro-11β,17,21-trihydroxy-16β-methyl-
(6α,11β,16β)-6,9-Difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione

Work with Diflorasone

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 6α,9α-Difluoro-11β,17α-dihydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carbothioic acid80473-92-380 % similar Flumethasone pivalate2002-29-178 % similar Fluticasone90566-53-376 % similar Betamethasone378-44-976 % similar Dexamethasone50-02-276 % similar Halometasone50629-82-872 % similar (6α,11β)-6,9-Difluoro-11,17,21-trihydroxypregna-1,4-diene-3,20-dione806-29-171 % similar

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

Same formula

Flumetasone2135-17-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook