Basic information
- CAS
1236-49-3- Standard SMILES
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
QRRJQHVSHGOFLL-MQWPULPWSA-N- Molecular formula
- C21H34O2
- Average molar mass
- 318.5 g/mol
- Monoisotopic mass
- 318.25588032
Overview
17beta-hydroxy-5alpha-androstane acetate is a steroid ester that is 5alpha-androstane substituted by an acetoxy group at position 17. It is an acetate ester, a steroid ester and an androstanoid. It derives from a hydride of a 5alpha-androstane.
Names & identifiers
- Preferred name
- 17beta-Hydroxy-5alpha-androstane acetate
- IUPAC
- [(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
- English name
- 5α-Androstan-17β-ol acetate
- Molecular formula
- C21H34O2
- Molecular weight
- 318.49346
Names & synonyms
17beta-Hydroxy-5alpha-androstane acetate17.beta.-Hydroxy-5.alpha.-androstane acetate17beta-Acetoxy-5alpha-androstaneUNII-5057C1Z47417.beta.-Acetoxy-5.alpha.-androstane5057C1Z474NSC 31975NSC-31975CHEBI:79766(5alpha)-androstan-17beta-yl acetateAndrostan-17-yl acetate, (5.alpha.,17.beta.)-ANDROSTAN-17-OL, 17-ACETATE, (5.ALPHA.,17.BETA.)-
Show more names
5α-Androstan-17β-ol acetateAndrostan-17-ol, 17-acetate, (5α,17β)-
RefChem:79290Androstan-17-yl acetate, (5alpha,17beta)-Androstan-17-ol, 17-acetate, (5alpha,17beta)-QRRJQHVSHGOFLL-MQWPULPWSA-N1236-49-35.alpha.-Androstan-17.beta.-ol, acetateAndrostan-17-ol, acetate, (5.alpha.,17.beta.)-5alpha-Androstan-17beta-ol acetate
Database identifiers
- CAS
1236-49-3- PubChem CID
- 233451
- DTXSID
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 486
Physicochemical properties
- Melting point
- 95 · 95-96 °C(Solv: ethanol (64-17-5))
- Boiling point
- 364.9 · 364.9±10.0 °C(Predicted)
- Density
- 1.04 · 1.04±0.1 g/cm3(Predicted)
- FDA UNII
- 5057 C1Z474 · 5057C1Z474
Chemistry & industry
Additional notes
DefinitionChEBI: A steroid ester that is 5alpha-androstane substituted by an acetoxy group at position 17.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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