Allopregnane-3beta,17alpha-diol-20-one 3-acetate
Basic information
- CAS
5456-44-0- Standard SMILES
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(O)C(C)=O)C1- InChIKey
TVQDBRRFOFGWDS-LQHFQCQCSA-N- Molecular formula
- C23H36O4
- Average molar mass
- 376.5 g/mol
- Monoisotopic mass
- 376.26135963
Names & identifiers
- Preferred name
- Allopregnane-3beta,17alpha-diol-20-one 3-acetate
- IUPAC
- [(3S,5S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
- English name
- 3β-Acetyloxy-17-hydroxy-5α-pregnan-20-one
- Molecular formula
- C23H36O4
- Molecular weight
- 376.53
Names & synonyms
NSC-8106NSC-15480UNII-X12IGG0Y3FX12IGG0Y3FAllopregnane-3beta,17alpha-diol-20-one 3-acetateAllopregnane-3beta,17alpha-diol-20-one 3-acetate [MI]Pregnan-20-one, 3-(acetyloxy)-17-hydroxy-, (3beta,5alpha)-Pregnan-20-one, 3-(acetyloxy)-17-hydroxy-, (3.beta.,5.alpha.)-[(3S,5S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetateALLOPREGNANE-3.BETA.,17.ALPHA.-DIOL-20-ONE 3-ACETATEALLOPREGNANE-3.BETA.,17.ALPHA.-DIOL-20-ONE 3-ACETATE [MI]((3S,5S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta(a)phenanthren-3-yl) acetate
Show more names
3β-Acetyloxy-17-hydroxy-5α-pregnan-20-onePregnan-20-one, 3-(acetyloxy)-17-hydroxy-, (3β,5α)- (9CI)
RefChem:1108325456-44-05.alpha.-Pregnan-20-one,17-dihydroxy-, 3-acetateNSC8106TVQDBRRFOFGWDS-LQHFQCQCSA-N5.alpha.-Pregnan-20-one, 3.beta.,17-dihydroxy-, 3-acetateNSC1548017-Hydroxy-20-oxopregnan-3-yl acetate #
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 644
Physicochemical properties
- FDA UNII
- 12 IGG0Y3F · X12IGG0Y3F
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Compound notes
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