Isoflupredone acetate

C₂₃H₂₉FO₆CAS 338-98-7420.48 g/mol

Open in Covalent MOL file

Alcohol Alkene Alkyl halide Ester Ketone

Properties

Molecular formula: C₂₃H₂₉FO₆
Molar mass: 420.48 g/mol
Exact mass: 420.1948 Da
Melting point: 244–246 °C (decomposes)
logP: 2.22Crippen estimate
Polar surface area: 100.9 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 3
Stereocentres: R, S, S, S, R, S, Sin SMILES atom order

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child100% of notifiers

Aggregated from 29 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number

338-98-7

SMILES

CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C

InChIKey

ZOCUOMKMBMEYQV-GSLJADNHSA-N

InChI

InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1

Weigh it out

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

Names and synonyms

15 names · show all

Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-, (11β)-
Pregna-1,4-diene-3,20-dione, 9-fluoro-11β,17,21-trihydroxy-, 21-acetate
(11β)-21-(Acetyloxy)-9-fluoro-11,17-dihydroxypregna-1,4-diene-3,20-dione
Predef
9-Fluoroprednisolone 21-acetate
9-Fluoroprednisolone acetate
9α-Fluoroprednisolone acetate
9-Fluoro-11β,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate
9α-Fluoro-11β,17α,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate
9α-Fluoroprednisolone 21-acetate
21-Acetoxy-9-fluoro-11β,17-dihydroxypregna-1,4-diene-3,20-dione
Predef R 2X
U 6013
NSC 12600
NSC 37977

Work with Isoflupredone acetate

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

Dexamethasone acetate1177-87-373 % similar Triamcinolone diacetate67-78-773 % similar Betamethasone acetate987-24-673 % similar Fludrocortisone acetate514-36-369 % similar (11β,16α)-21-(Acetyloxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione3870-07-368 % similar Triamcinolone124-94-761 % similar Prednisolone acetate52-21-161 % similar Betamethasone dipropionate5593-20-459 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook