Basic information
- CAS
1997-73-5- Standard SMILES
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C- InChIKey
QAEVJNCCRJTPEE-OSNGSNEUSA-N- Molecular formula
- C24H30BrFO6
- Average molar mass
- 513.4 g/mol
- Monoisotopic mass
- 512.12098
Names & identifiers
- Preferred name
- 9-Bromo-6alpha-fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-acetate
- IUPAC
- [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-9-bromo-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
- English name
- 9-bromo-6alpha-fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-acetate
- Molecular formula
- C24H30BrFO6
- Molecular weight
- 513.39
Names & synonyms
1997-73-59-Bromo-6alpha-fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-acetate[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-9-bromo-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate9-Bromo-6alpha-fluoro-11beta,17,21-trihydroxy-16alpha-methyl-pregna-1,4-diene-3,20-dione 21-AcetateEINECS 217-879-3(6alpha,11beta,16alpha)-21-(Acetyloxy)-9-bromo-6-fluoro-11,17-dihydroxy-16-methyl-pregna-1,4-diene-3,20-dione; 21-Acetoxy-9-bromo-6alpha-fluoro-11beta,17-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione;9-Bromo-6a-fluoro-11b,17,21-trihydroxy-16a-methyl-pregna-1,4-diene-3,20-dione 21-AcetateSCHEMBL9270064DTXSID50941878NS000449749-Bromo-6-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate9-Bromo-6alpha-fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate
Show more names
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 947
Physicochemical properties
- Boiling point
- 620.7 · 620.7±55.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- 11.98 · 11.98±0.70(Predicted)
Chemistry & industry
Applications
Uses9-Bromo-6α-fluoro-11β,17,21-trihydroxy-16α-methyl-pregna-1,4-diene-3,20-dione 21-Acetate, is a derivative of Paramethasone Acetate (P191845), a fluorinated glucocorticoid.
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Related reactions
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Compound notes
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