Methyl 3-oxoandrostane-17-carboxylate
Basic information
- CAS
4139-88-2- Standard SMILES
COC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
YSBQFDHILMUWPK-KVHKMPIWSA-N- Molecular formula
- C21H32O3
- Average molar mass
- 332.5 g/mol
- Monoisotopic mass
- 332.23514488
Names & identifiers
- Preferred name
- Methyl 3-oxoandrostane-17-carboxylate
- IUPAC
- methyl (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
- English name
- methyl (5S,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9 ,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxyl ate
- Molecular formula
- C21H32O3
- Molecular weight
- 332.48
Names & synonyms
4139-88-2NSC12870Methyl 3-oxoandrostane-17-carboxylateDTXSID10961658NSC-12870Methyl 3-oxo-5alpha-androstane-17beta-carboxylate5.alpha.-Androstane-17.beta.-carboxylic acid, methyl esterAndrostane-17-carboxylic acid, methyl ester, (5.alpha.,17.beta.)-3-Oxo-5α-androstane-17β-carboxylic acid methyl esterAndrostane-17-carboxylic acid, 3-oxo-, methyl ester, (5α,17β)- (9CI)methyl (5S,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9 ,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxyl ate
Database identifiers
- CAS
4139-88-2- PubChem CID
- 224441
- DTXSID
DTXSID10961658- Nikkaji
- J103.658K
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 555
Physicochemical properties
- Melting point
- 176 · 176-179 °C
- Boiling point
- 424.6 · 424.6±38.0 °C(Predicted)
- Density
- 1.078 · 1.078±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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