3-beta,17-alpha-Dihydroxypregn-5-en-20-one 3-acetate
Basic information
- CAS
1863-39-4- Standard SMILES
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(O)C(C)=O)C1- InChIKey
IQCNQJXIOWBNAT-KIYFCUGLSA-N- Molecular formula
- C23H34O4
- Average molar mass
- 374.5 g/mol
- Monoisotopic mass
- 374.24570956
Names & identifiers
- Preferred name
- 3-beta,17-alpha-Dihydroxypregn-5-en-20-one 3-acetate
- IUPAC
- [(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
Names & synonyms
1863-39-43-beta,17-alpha-Dihydroxypregn-5-en-20-one 3-acetate[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetateSKF 2814EINECS 217-467-3SCHEMBL8615743Pregn-5-en-20-one, 3.beta.,17-dihydroxy-, 3-acetatePregn-5-en-20-one, 3-(acetyloxy)-17-hydroxy-, (3.beta.)-NSC 122379NS000457653I(2)-Acetoxy-17-hydroxypregn-5-en-20-one5-PREGNEN-3beta, 17-DIOL-20-ONE 3-ACETATE
Show more names
17-Hydroxy-20-oxopregn-5-en-3-yl acetate, (3.beta.)-Pregn-5-en-20-one, 3-(acetyloxy)-17-hydroxy-, (3beta)-Acetic acid (3S,8R,10R,13S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ester
Database identifiers
- CAS
1863-39-4- PubChem CID
- 102174
- EC Number
- 217-467-3
- Nikkaji
- J146.220B
Properties
Computed structural properties
- XLogP
- 3.5
- 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
- 696
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Related reactions
0 records
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Compound notes
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