(4beta,5beta,17beta)-3-Oxo-4,5-epoxyandrost-1-en-17-yl acetate
Basic information
- CAS
13731-42-5- Standard SMILES
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@]45O[C@H]4C(=O)C=C[C@]5(C)[C@H]3CC[C@]12C- InChIKey
SVPBVOLIHLWVTQ-JCGLPCRQSA-N- Molecular formula
- C21H28O4
- Average molar mass
- 344.4 g/mol
- Monoisotopic mass
- 344.19875937
Names & identifiers
- Preferred name
- (4beta,5beta,17beta)-3-Oxo-4,5-epoxyandrost-1-en-17-yl acetate
- IUPAC
- [(1S,2R,6R,8R,11S,12S,15S,16S)-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate
- English name
- Androst-1-en-3-one, 17-(acetyloxy)-4,5-epoxy-, (4beta,5beta,17beta)-
- Molecular formula
- C21H28O4
- Molecular weight
- 344.44
Names & synonyms
13731-42-5DTXSID40624502(4beta,5beta,17beta)-3-Oxo-4,5-epoxyandrost-1-en-17-yl acetateRefChem:209083DTXCID70575255[(1S,2R,6R,8R,11S,12S,15S,16S)-2,16-Dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate3-Oxo-4beta,5beta-4,5-epoxyandrost-1-en-17beta-yl acetate3-Oxo-4α,5-oxido-17β-acetoxy-androsten-1Androst-1-en-3-one, 17-(acetyloxy)-4,5-epoxy-, (4β,5β,17β)- (9CI)Androst-1-en-3-one, 17-(acetyloxy)-4,5-epoxy-, (4beta,5beta,17beta)-
Database identifiers
- CAS
13731-42-5- PubChem CID
- 22296262
- DTXSID
DTXSID40624502
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 55.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 683
Physicochemical properties
- Melting point
- 144 · 144-145 °C(Solv: acetone (67-64-1))
- Boiling point
- 459.8 · 459.8±45.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- Comptox DTXSID
- 40624502 · DTXSID40624502
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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