21-Acetate 17-propionate diflorasone
Basic information
- CAS
79861-38-4- Standard SMILES
CCC(=O)O[C@]1(C(=O)COC(C)=O)[C@@H](C)C[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
UKCHRSCXKHZQKJ-AEBPWCKQNA-N- Molecular formula
- C27H34F2O7
- Average molar mass
- 508.5 g/mol
- Monoisotopic mass
- 508.22725974
Names & identifiers
- Preferred name
- 21-Acetate 17-propionate diflorasone
- IUPAC
- [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
- English name
- [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
- Molecular formula
- C27H34F2O7
- Molecular weight
- 508.55
Names & synonyms
21-Acetate 17-propionate diflorasone79861-38-4UNII-U962JX023WU962JX023W21-Acetoxy-21-deschloro Halobetasol 17-Propionate[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-acetoxyacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionateI82492Q272909446.ALPHA.,9-DIFLUORO-11.BETA.,17,21-TRIHYDROXY-16.BETA.-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE 17-PROPIONATEHALOBETASOL PROPIONATE IMPURITY, 21-ACETATE 17-PROPIONATE DIFLORASONE- [USP IMPURITY]PREGNA-1,4-DIENE-3,20-DIONE, 21-(ACETYLOXY)-6,9-DIFLUORO-11-HYDROXY-16-METHYL-17-(1-OXOPROPOXY)-, (6.ALPHA.,11.BETA.,16.BETA.)-
Show more names
HalobetasolPropioteImpurity12Halobetasol Propionate USP RC BHalobetasol Propionate Impurity BHalobetasol Propionate 21-AcetateHalobetasol Propionate Impurity 12Diflorasone 21-Acetate 17-PropionateHalobetasol Propionate USP Impurity BPregna-1,4-diene-3,20-dione, 21-(acetyloxy)-6,9-difluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)-, (6α,11β,16β)-Halobetasol Propionate Impurity: (6a,11?,16?)-21-(Acetyloxy)-6,9-difluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione
Database identifiers
- CAS
79861-38-4- PubChem CID
- 71587293
- UNII
- U962JX023W
- Nikkaji
- J3.370.745B
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,070
Physicochemical properties
- Boiling point
- 595 · 595.0±50.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 12.55 · 12.55±0.70(Predicted)
- Major Application
- pharmaceutical small molecule
- InChIKey
- UKCHRSCXKHZQKJ-AEBPWCKQNA-N
- SMILES
- C([C@]1([C@H](C[C@@]2([H])[C@]3([H])C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C)OC(=O)CC)(=O)COC(=O)C |&1:1,2,4,6,9,17,19,21,24,r|
- FDA UNII
- 962 JX023W · U962JX023W
- 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
Uses21-Acetoxy-21-deschloro Halobetasol 17-Propionate is an impurity of Halobetasol Propionate (H102300); an anti-inflammatory and dermatologic agent commonly used to treat psoriasis.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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