chempirical

(6α,11β)-6,9-Difluoro-11,17,21-trihydroxypregna-1,4-diene-3,20-dione

C21H26F2O5CAS 806-29-1396.43 g/mol

Open in Covalent MOL file
OFHOOHOOHF
AlcoholAlkeneAlkyl halideKetone

Properties

Molecular formula
C21H26F2O5
Molar mass
396.43 g/mol
Exact mass
396.1748 Da
Melting point
250–257 °C (decomposes)
logP
1.60Crippen estimate
Polar surface area
94.8 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
2
Stereocentres
S, S, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
806-29-1
SMILES
C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey
ABUISBDTYAZRHY-RBKZJGKHSA-N
InChI
InChI=1S/C21H26F2O5/c1-18-5-3-11(25)7-14(18)15(22)8-13-12-4-6-20(28,17(27)10-24)19(12,2)9-16(26)21(13,18)23/h3,5,7,12-13,15-16,24,26,28H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18-,19-,20-,21-/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • Pregna-1,4-diene-3,20-dione, 6,9-difluoro-11,17,21-trihydroxy-, (6α,11β)-
  • Pregna-1,4-diene-3,20-dione, 6α,9-difluoro-11β,17,21-trihydroxy-
  • 6α,9-Difluoroprednisolone
  • 6α,9α-Difluoroprednisolone
  • NSC 77021

Work with (6α,11β)-6,9-Difluoro-11,17,21-trihydroxypregna-1,4-diene-3,20-dione

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

Flumetasone2135-17-371 % similar Diflorasone2557-49-571 % similar Fluocinolone 16,17-acetonide67-73-267 % similar Fluorometholone426-13-166 % similar 6α,9α-Difluoro-11β,17α-dihydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carbothioic acid80473-92-360 % similar Epitopic23674-86-459 % similar Diflorasone diacetate33564-31-759 % similar Isoflupredone acetate338-98-758 % similar

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

Same formula

6α,9α-Difluoro-11β,17α-dihydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carboxylic acid28416-82-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook