Doxibetasol
Basic information
- CAS
1879-77-2- Standard SMILES
CC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C- InChIKey
IKGBPSZWCRRUQS-DTAAKRQUSA-N- Molecular formula
- C22H29FO4
- Average molar mass
- 376.5 g/mol
- Monoisotopic mass
- 376.20498756
Names & identifiers
- Preferred name
- Doxibetasol
- IUPAC
- (8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
- English name
- doxibetasol
- Molecular formula
- C22H29FO4
- Molecular weight
- 376.46
Names & synonyms
Doxibetasol1879-77-2DOXYBETASOLDoxibetasolumDoxibetasol [INN]Doxibetasol [INN:BAN]Doxibetasolum [INN-Latin]UNII-0JS043FG0D0JS043FG0DEINECS 217-535-2GR 2/443 [as propionate]9-Fluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione
Show more names
21-Deoxy Betamethasoneβmethasone Valerate EP Impurity B9-Fluoro-16-methylpregna-1,4-diene-11,17-diol-3,20-dione9-Fluoro-11,17-dihydroxy-16-methylpregna-1,4-diene-3,20-dioneBetamethasone Valerate EP Impurity B (21-Deoxy Betamethasone)16β-methyl-9α-fluoro-11β,17α-dihydroxy-1,4-pregnadiene-3,20-dione16β-Methyl-11β,17-dihydroxy-9-fluoro-5α-pregnane-1,4-diene-3,20-dionePregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-, (11β,16β)-
Doxibetasolum (INN-Latin)Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-, (11.beta.,16.beta.)-GR 2/443 (AS PROPIONATE)9-FLUORO-11.BETA.,17-DIHYDROXY-16.BETA.-METHYLPREGNA-1,4-DIENE-3,20-DIONEPregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-, (11beta,16beta)-RefChem:135728217-535-2Betamethasone Valerate EP Impurity B
Database identifiers
- CAS
1879-77-2- PubChem CID
- 71106
- DTXSID
DTXSID401043190- ChEMBL
CHEMBL3989430- UNII
- 0JS043FG0D
- EC Number
- 217-535-2
- Nikkaji
- J7.799B
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 787
Experimental & physicochemical properties
LogP2.35
Physicochemical properties
- Melting point
- 232 · 232-234 °C(Solv: chloroform (67-66-3))
- Boiling point
- 527.1 · 527.1±50.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- solubility
- Acetone (Slightly), Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 12.52 · 12.52±0.70(Predicted)
- color
- White to Pale Yellow
- FDA UNII
- 0 JS043FG0D · 0JS043FG0D
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesDoxybetasol (Betamethasone Valerate EP Impurity B) is an impurity of Betamethasone (B327000), which is a glucocorticoid used as an anti-inflammatory agent.
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Compound notes
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