Halopredone Acetate
Basic information
- CAS
57781-14-3- Standard SMILES
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(Br)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C- InChIKey
YCISZOVUHXIOFY-HKXOFBAYSA-N- Molecular formula
- C25H29BrF2O7
- Average molar mass
- 559.4 g/mol
- Monoisotopic mass
- 558.10647
Overview
Halopredone acetate is an organic molecular entity.
Names & identifiers
- Preferred name
- Halopredone Acetate
- IUPAC
- [2-[(6R,8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-2-bromo-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
- English name
- 2-bromo-6beta,9-difluoro-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17,21-di(acetate)
- Molecular formula
- C25H29BrF2O7
- Molecular weight
- 559.39
Names & synonyms
halopredone acetateHaloart57781-14-3THS-201TopiconTHS 20124NUL39JY1DTXSID30206477Pregna-1,4-diene-3,20-dione, 17,21-bis(acetyloxy)-2-bromo-6,9-difluoro-11-hydroxy-, (6beta,11beta)-RefChem:922714DTXCID3012896817,21-bis(acetyloxy)-2-bromo-6 beta,9-difluoro-11 beta-hydroxypregna-1,4-diene-3,20-dione
Show more names
17,21-Bis(acetyloxy)-2-bromo-6β,9-difluoro-11β-hydroxypregna-1,4-diene-3,20-dione17α,21-Bis(acetyloxy)-2-bromo-6β,9-difluoro-11β-hydroxypregna-1,4-diene-3,20-dione17,21-Bis(acetyloxy)-2-bromo-6beta,9-difluoro-11beta-hydroxypregna-1,4-diene-3,20-dione
260-951-42-Bromo-6beta,9-difluoro-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17,21-di(acetate)Halopredone diacetateHaloart (TN)Halopredone 17,21-diacetateCCRIS 2685Halopredone acetate [USAN:JAN]EINECS 260-951-4
Database identifiers
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 1,070
Physicochemical properties
- Melting point
- 290 · 290-292° (dec)
- alpha
- 24 · D24 -36° (c = 1 in chloroform)
- Density
- 1.3611 · 1.3611 (rough estimate)
- refractive index
- 1.376 · 1.3760 (estimate)
- FDA UNII
- 24 NUL39JY1 · 24NUL39JY1
Chemistry & industry
Applications
UsesAnti-inflammatory (topical).
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Halopredone acetate is an organic molecular entity.
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Related reactions
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Compound notes
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