3-Oxo-4-aza-5a-androst-1,5-diene-17b-carboxylic Acid Methyl Ester - CAS 166896-62-4

Name: 3-Oxo-4-aza-5a-androst-1,5-diene-17b-carboxylic Acid Methyl Ester
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB058491
Product Name:	3-Oxo-4-aza-5a-androst-1,5-diene-17b-carboxylic Acid Methyl Ester
CAS:	166896-62-4
Synonyms:	[4aR-(4aα,4bβ,6aα,7α,9aβ,9bα)]-2,4a,4b,5,6,6a,7,8,9,9a,9b,10-Dodecahydro-4a,6a-dimethyl-3-oxo-1H-indeno[5,4-f]quinoline-7-carboxylic Acid Methyl Ester

Technical Data

IUPAC Name:	methyl (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate
Description:	Used in the preparation of Finasteride (F342000) impurity.
Molecular Weight:	329.43
Molecular Formula:	C20H27NO3
Canonical SMILES:	CC12CCC3C(C1CCC2C(=O)OC)CC=C4C3(C=CC(=O)N4)C
InChI:	InChI=1S/C20H27NO3/c1-19-10-8-14-12(13(19)5-6-15(19)18(23)24-3)4-7-16-20(14,2)11-9-17(22)21-16/h7,9,11-15H,4-6,8,10H2,1-3H3,(H,21,22)/t12-,13-,14-,15+,19-,20+/m0/s1
InChI Key:	XYNDKRYDMNQQME-IOKXVFATSA-N
Melting Point:	222-225°C (dec.)
Solubility:	Chloroform, Methanol
Appearance:	Pale Yellow Solid

Complexity:	651
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	6
Defined Bond Stereocenter Count:	0
Exact Mass:	329.19909372
Formal Charge:	0
Heavy Atom Count:	24
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	329.19909372
Rotatable Bond Count:	2
Topological Polar Surface Area:	55.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7