Basic information
- CAS
6057-94-9- 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]([C@@H](C)OC(C)=O)CC[C@@H]32)C1- InChIKey
VDZDKQBSTYNFGG-ILKYCFRXSA-N- Molecular formula
- C25H40O4
- Average molar mass
- 404.6 g/mol
- Monoisotopic mass
- 404.29265975
Names & identifiers
- Preferred name
- Allopregnane-3beta,20beta-diol diacetate
- IUPAC
- [(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Names & synonyms
Allopregnane-3beta,20beta-diol diacetate3N6I9ZE156UNII-3N6I9ZE1566057-94-9Allopregnane-3beta,20beta-diol diacetate [MI]Pregnane-3,20-diol, diacetate, (3beta,5alpha,20R)-ALLOPREGNANE-3.BETA.,20.BETA.-DIOL DIACETATEALLOPREGNANE-3.BETA.,20.BETA.-DIOL DIACETATE [MI]Pregnane-3,20-diol, diacetate, (3.beta.,5.alpha.,20R)-((3S,5S,8R,9S,10S,13S,14S,17S)-17-((1R)-1-acetyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-yl) acetate[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetateRefChem:110834
Show more names
Q27257723
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 659
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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