6alpha,9-Difluoro-11beta,21-dihydroxy-16alpha,17-(isopropylidenedioxy)pregn-4-ene-3,20-dione 21-acetate
Completing data — refresh the page later to see the latest
Basic information
- CAS
3932-49-8- Standard SMILES
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C- InChIKey
LYCTYBOMOJMCRM-IUGZLZTKSA-N- Molecular formula
- C26H34F2O7
- Average molar mass
- 496.5 g/mol
- Monoisotopic mass
- 496.22725974
Names & identifiers
- Preferred name
- 6alpha,9-Difluoro-11beta,21-dihydroxy-16alpha,17-(isopropylidenedioxy)pregn-4-ene-3,20-dione 21-acetate
- IUPAC
- [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]-2-oxoethyl] acetate
- English name
- 6alpha,9-difluoro-11beta,21-dihydroxy-16alpha,17-(isopropylidenedioxy)pregn-4-ene-3,20-dione 21-acetate
- Molecular formula
- C26H34F2O7
- Molecular weight
- 496.54
Names & synonyms
3932-49-8EINECS 223-503-96alpha,9-Difluoro-11beta,21-dihydroxy-16alpha,17-(isopropylidenedioxy)pregn-4-ene-3,20-dione 21-acetateFluocinonide Impurity 12SCHEMBL4734156DTXSID00960039I822222-((2S,6aS,6bR,7S,8aS,8bS,11aR,12aS,12bS)-2,6b-difluoro-7-hydroxy-6a,8a,10,10-tetramethyl-4-oxo-1,2,4,5,6,6a,6b,7,8,8a,11a,12,12a,12b-tetradecahydro-8bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-8b-yl)-2-oxoethyl acetate2-(4b,12-Difluoro-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11,12-tetradecahydro-6bH,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl)-2-oxoethyl acetate2-[(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,12-Difluoro-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11,12-tetradecahydro-6bH,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-oxoethyl acetatePregn-4-ene-3,20-dione, 21-(acetyloxy)-6,9-difluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (6|A,11|A,16|A)-PREGN-4-ENE-3,20-DIONE, 21-(ACETYLOXY)-6,9-DIFLUORO-11-HYDROXY-16,17-[(1-METHYLETHYLIDENE)BIS(OXY)]-, (6ALPHA,11BETA,16ALPHA)-
Show more names
6α,9-difluoro-11β,21-dihydroxy-16α,17-(isopropylidenedioxy)pregn-4-ene-3,20-dione 21-acetate21-(Acetyloxy)-6α,9-difluoro-11β-hydroxy-16α,17-[(1-methylethylidene)bisoxy]pregn-4-ene-3,20-dione2-((2S,6aS,6bR,7S,8aS,8bS,11aR,12aS,12bS)-2,6b-Difluoro-7-hydroxy-6a,8a,10,10-tetramethyl-4-oxo-1,2,4,5,6,6a,6b,7,8,8a,11a,12,12a,12b-tetradecahydro-8bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-8b-yl)-2-oxoethyl acetate (Fluocinolone Acetonide Impurity 16)
Database identifiers
- CAS
3932-49-8- PubChem CID
- 107477
- DTXSID
DTXSID00960039- EC Number
- 223-503-9
- Nikkaji
- J217.767F
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 1,030
Physicochemical properties
- Melting point
- 268 · 268-273 °C(Solvent: Methanol; Dichloromethane)
- Boiling point
- 590.299 · 590.299±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.325 · 1.325±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.864 · 12.864±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…