6-alpha-Fluoro-17-alpha,21-dihydroxy-16-alpha-methylpregn-4-ene-3,20-dione
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Basic information
- CAS
378-59-6- Standard SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)CO- InChIKey
OWHJNSYSENMCSN-QPUULIFRSA-N- Molecular formula
- C22H31FO4
- Average molar mass
- 378.5 g/mol
- Monoisotopic mass
- 378.22063763
Names & identifiers
- Preferred name
- 6-alpha-Fluoro-17-alpha,21-dihydroxy-16-alpha-methylpregn-4-ene-3,20-dione
- IUPAC
- (6S,8R,9S,10R,13S,14S,16R,17R)-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
- English name
- 6-alpha-fluoro-17-alpha,21-dihydroxy-16-alpha-methylpregn-4-ene-3,20-dione
- Molecular formula
- C22H31FO4
- Molecular weight
- 378.48
Names & synonyms
378-59-6NSC63320EINECS 206-827-56-alpha-Fluoro-17-alpha,21-dihydroxy-16-alpha-methylpregn-4-ene-3,20-dioneCHEMBL3250359SCHEMBL11201705DTXSID1011542376alpha-Fluoro-17,21-dihydroxy-16alpha-methylpregn-4-ene-3,20-dioneNSC 63320NSC-63320NS00041751Pregn-4-ene-3,20-dione, 6-fluoro-17,21-dihydroxy-16-methyl-, (6I+/-,16I+/-)-
Show more names
6α-Fluoro-17,21-dihydroxy-16α-methylpregn-4-ene-3,20-dionePregn-4-ene-3,20-dione, 6-fluoro-17,21-dihydroxy-16-methyl-, (6α,16α)- (9CI)(6S,8R,9S,10R,13S,14S,16R,17R)-6-fluoro-17-glycoloyl-17-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one(6S,8R,9S,10R,13S,14S,16R,17R)-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one(6S,8R,9S,10R,13S,14S,16R,17R)-6-fluoro-17-hydroxy-17-(2-hydroxyethanoyl)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 717
Physicochemical properties
- Melting point
- 178 · 178-180 °C(Solv: acetone (67-64-1); hexane (110-54-3))
- Boiling point
- 529.8 · 529.8±50.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 12.51 · 12.51±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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