9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-nonanoate
Basic information
- CAS
56933-62-1- Standard SMILES
CCCCCCCCC(=O)OCC(=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
AWDSCRBRERQCNU-DXPBGWFQSA-N- Molecular formula
- C31H45FO6
- Average molar mass
- 532.7 g/mol
- Monoisotopic mass
- 532.32001731
Names & identifiers
- Preferred name
- 9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-nonanoate
- IUPAC
- [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-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] nonanoate
- English name
- 9-fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-nonanoate
- Molecular formula
- C31H45FO6
- Molecular weight
- 532.68
Names & synonyms
56933-62-1EINECS 260-453-79-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-nonanoateDTXSID20972371NS000544019-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl nonanoate9-Fluoro-11beta,17-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-21-yl nonanoate9-Fluoro-11β,17-dihydroxy-16β-methyl-21-[(1-oxononyl)oxy]pregna-1,4-diene-3,20-dione
Database identifiers
- CAS
56933-62-1- PubChem CID
- 92581
- DTXSID
DTXSID20972371- EC Number
- 260-453-7
- Nikkaji
- J267.144A
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,020
Physicochemical properties
- Boiling point
- 645.283 · 645.283±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.193 · 1.193±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.987 · 11.987±0.70(predicted)
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Compound notes
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