Methyl (17beta)-3-oxoandrost-4-ene-17-carboxylate

HCID 165014

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 2681-55-2
Standard SMILES: COC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XWFWMYFLNHTEBF-YFWFAHHUSA-N
Molecular formula: C21H30O3
Average molar mass: 330.5 g/mol
Monoisotopic mass: 330.21949482

Names & identifiers

Preferred name: Methyl (17beta)-3-oxoandrost-4-ene-17-carboxylate
IUPAC: methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
English name: Methyl 3-oxo-4-androstene-17beta-carboxylate
Molecular formula: C21H30O3
Molecular weight: 330.47

Names & synonyms

2681-55-2Androst-4-ene-17-carboxylic acid, 3-oxo-, methyl ester, (17beta)-RefChem:1089164Methyl (17beta)-3-oxoandrost-4-ene-17-carboxylate608-002-9Methyl 3-oxo-4-androstene-17beta-carboxylateDutasteride Impurity 31methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylateMethyl-3-oxo-4-androstene-17beta-carboxylateCHEMBL3349078MFCD00200877(8S,9S,10R,13S,14S,17S)-methyl 10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

Show more names

Impurities in Apterex 37Finasteride intermediate(F4)Methyl 3-Oxo-4-Androsten-17β-CarboxylateMethyl-3-xox-4-androsten-17β-carboxylateMethyl-3-oxo-4-androsten-17b-carboxylateMethyl3-oxoandrost-4-ene-17β-carboxylateMethyl 3-oxo-4-androstene-17β-carboxylateMETHYL 4-ANDROSTEN-3-ONE-17BETA-CARBOXYLINATEMethyl-3-Oxo-4-androstene-17β-carboxylate (F4)

methyl 3-oxo-4-androstene-17|A-carboxylateMethyl 3-oxoandrost-4-ene-17-carboxylateMethyl 3-Oxo-4-Androsten-17-Carboxylatemethyl 4-androsten-3-one-17beta-carboxylateCHEMBL309590SCHEMBL7614985DTXSID50949612XWFWMYFLNHTEBF-YFWFAHHUSA-N

Database identifiers

CAS: 2681-55-2
PubChem CID: 165014
DTXSID: DTXSID50949612
ChEMBL: CHEMBL3349078
EC Number: 608-002-9
Nikkaji: J370.625G

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 24
Formal charge: 0
Complexity: 606

Physicochemical properties

Melting point: 130 · 130-131 °C
Boiling point: 441.8 · 441.8±45.0 °C(Predicted)
Density: 1.12 · 1.12±0.1 g/cm3(Predicted)
InChI: InChI=1/C21H30O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h12,15-18H,4-11H2,1-3H3/t15-,16-,17-,18+,20-,21-/s3
InChIKey: XWFWMYFLNHTEBF-SSLHSUNYNA-N
SMILES: C[C@]12CC[C@]3([H])[C@]4(CCC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@@H]2C(=O)OC)C |&1:1,4,6,15,17,21,r|
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338