chempirical

(6Alpha,11beta)-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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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

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