6beta-Fluoro-3beta,5alpha,17,21-tetrahydroxy-16alpha-methylpregnan-20-one 21-acetate
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Basic information
- CAS
2353-58-4- Standard SMILES
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@@H](F)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C- InChIKey
KQTAJQABUFCAQB-HRXZAKAYSA-N- Molecular formula
- C24H37FO6
- Average molar mass
- 440.5 g/mol
- Monoisotopic mass
- 440.25741706
Names & identifiers
- Preferred name
- 6beta-Fluoro-3beta,5alpha,17,21-tetrahydroxy-16alpha-methylpregnan-20-one 21-acetate
- IUPAC
- [2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-6-fluoro-3,5,17-trihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
- English name
- 6beta-fluoro-3beta,5alpha,17,21-tetrahydroxy-16alpha-methylpregnan-20-one 21-acetate
- Molecular formula
- C24H37FO6
- Molecular weight
- 440.5453832
Names & synonyms
2353-58-46beta-Fluoro-3beta,5alpha,17,21-tetrahydroxy-16alpha-methylpregnan-20-one 21-acetateNSC70800EINECS 219-092-0DTXSID101127626NSC 70800NSC-70800NS000495116beta-Fluoro-3beta,5,17-trihydroxy-16alpha-methyl-20-oxo-5alpha-pregnan-21-yl acetatePregnan-20-one, 21-(acetyloxy)-6-fluoro-3,5,17-trihydroxy-16-methyl-, (3I(2),5I+/-,6I(2),16I+/-)-21-Acetyloxy-6β-fluoro-3β,5,17-trihydroxy-16α-methyl-5α-pregn-20-onePregnan-20-one, 21-(acetyloxy)-6-fluoro-3,5,17-trihydroxy-16-methyl-, (3β,5α,6β,16α)- (9CI)
Show more names
2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-6-fluoro-3,5,17-trihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 773
Physicochemical properties
- Melting point
- 254 · 254-255 °C (decomp)
- Boiling point
- 562.9 · 562.9±50.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 12.41 · 12.41±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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