(3beta,6alpha)-17-(Acetyloxy)-3-hydroxy-6-methyl-pregn-4-en-20-one
Basic information
- CAS
57-16-9- Standard SMILES
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C- InChIKey
ODVZWAWQENIRKD-CKRBXLRKSA-N- Molecular formula
- C24H36O4
- Average molar mass
- 388.5 g/mol
- Monoisotopic mass
- 388.26135963
Names & identifiers
- Preferred name
- (3beta,6alpha)-17-(Acetyloxy)-3-hydroxy-6-methyl-pregn-4-en-20-one
- IUPAC
- [(3S,6S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
- English name
- 3β,17-Dihydroxy-6α-methylpregn-4-en-20-one 17-acetate
- Molecular formula
- C24H36O4
- Molecular weight
- 388.55
Names & synonyms
57-16-9BK5J1R2YDO(3beta,6alpha)-17-(acetyloxy)-3-hydroxy-6-methyl-pregn-4-en-20-onePregn-4-en-20-one, 17-(acetyloxy)-3-hydroxy-6-methyl-, (3-beta,6-alpha)-BL 141UNII-BK5J1R2YDOBL-141NSC 86014NSC-860143-Hydroxy-6-alpha-methyl-17-acetoxyprogesterone3-beta,17-Dihydroxy-6-alpha-methylpregn-4-en-20-one 17-acetateSCHEMBL9724563
Show more names
3β,17-Dihydroxy-6α-methylpregn-4-en-20-one 17-acetatePregn-4-en-20-one, 17-(acetyloxy)-3-hydroxy-6-methyl-, (3β,6α)-
Pregn-4-en-20-one, 3-beta,17-dihydroxy-6-alpha-methyl-, 17-acetate[(3S,6S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetateQ27274715pregn-4-en-20-one,3b,17-dihydroxy-6a-methyl-,17-acetate(3beta,6alpha)-3-hydroxy-6-methyl-20-oxopregn-4-en-17-yl acetate17-(Acetyloxy)-3-hydroxy-6-methyl-pregn-4-en-20-one, (3beta,6alpha)-3.BETA.,17-DIHYDROXY-6.ALPHA.-METHYLPREGN-4-EN-20-ONE 17-ACETATE17-(ACETYLOXY)-3-HYDROXY-6-METHYL-PREGN-4-EN-20-ONE, (3.BETA.,6.ALPHA.)-
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 726
Physicochemical properties
- Melting point
- 193 · 193-198 °C
- Boiling point
- 494.5 · 494.5±45.0 °C(Predicted)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- pka
- 14.34 · 14.34±0.70(Predicted)
- FDA UNII
- 5 J1R2YDO · BK5J1R2YDO
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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