chempirical

Epitopic

C27H34F2O7CAS 23674-86-4508.56 g/mol

Open in Covalent MOL file
OOOOOFOFOH
AlcoholAlkeneAlkyl halideEsterKetone

Properties

Molecular formula
C27H34F2O7
Molar mass
508.56 g/mol
Exact mass
508.2273 Da
Melting point
191–194 °C
logP
3.52Crippen estimate
Polar surface area
107.0 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
6
Stereocentres
R, S, S, S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
23674-86-4
SMILES
CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[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@@]21C
InChIKey
WYQPLTPSGFELIB-JTQPXKBDSA-N
InChI
InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1

Weigh it out

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

Names and synonyms

13 names · show all
  • Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)-, (6α,11β)-
  • Pregna-1,4-diene-3,20-dione, 6α,9-difluoro-11β,17,21-trihydroxy-, 21-acetate 17-butyrate
  • Butyric acid, 17-ester with 6α,9-difluoro-11β,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate
  • (6α,11β)-21-(Acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)pregna-1,4-diene-3,20-dione
  • Difluprednate
  • 6α,9α-Difluoroprednisolone 21-acetate 17-butyrate
  • 6a,9-Difluoro-11β,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate 17-butyrate
  • W 6309
  • 6α,9-Difluoroprednisolone 21-acetate 17-butyrate
  • Myser
  • CM 9155
  • Durezol
  • 6-Alpha,9α-difluoroprednisolone 21-acetate 17-butyrate

Work with Epitopic

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

Diflorasone diacetate33564-31-765 % similar Fluocinonide356-12-762 % similar (6α,11β)-6,9-Difluoro-11,17,21-trihydroxypregna-1,4-diene-3,20-dione806-29-159 % similar Fluorometholone acetate3801-06-758 % similar Isoflupredone acetate338-98-757 % similar Halobetasol propionate66852-54-855 % similar Flumethasone pivalate2002-29-154 % similar Dexamethasone acetate1177-87-353 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook