Basic information
- CAS
52619-02-0- Standard SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C- InChIKey
XMQRFWOHEPJZPS-WDTKEXHNSA-N- Molecular formula
- C27H37FO6
- Average molar mass
- 476.6 g/mol
- Monoisotopic mass
- 476.25741706
Names & identifiers
- Preferred name
- 9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-pivalate
- 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] 2,2-dimethylpropanoate
- English name
- 9-fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-pivalate
- Molecular formula
- C27H37FO6
- Molecular weight
- 476.58
Names & synonyms
52619-02-0EINECS 258-049-09-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-pivalateDTXSID001109865NS00057632Pregna-1,4-diene-3,20-dione, 21-(2,2-dimethyl-1-oxopropoxy)-9-fluoro-11,17-dihydroxy-16-methyl-, (11I(2),16I(2))-21-(2,2-Dimethyl-1-oxopropoxy)-9-fluoro-11β,17-dihydroxy-16β-methylpregna-1,4-diene-3,20-dionePregna-1,4-diene-3,20-dione, 21-(2,2-dimethyl-1-oxopropoxy)-9-fluoro-11,17-dihydroxy-16-methyl-, (11β,16β)- (9CI)
Database identifiers
- CAS
52619-02-0- PubChem CID
- 104261
- DTXSID
DTXSID001109865- EC Number
- 258-049-0
- Nikkaji
- J295.750G
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 994
Physicochemical properties
- Boiling point
- 598.623 · 598.623±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.245 · 1.245±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.005 · 12.005±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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