3-epi-Ganaxolone - CAS 1264737-31-6

Catalog:	BB064086
Product Name:	3-epi-Ganaxolone
CAS:	1264737-31-6
Synonyms:	(3β, 5α) -3- Hydroxy- 3- methyl- pregnan- 20- one; 1-((3S,5S,8R,9S,10S,13S,14S,17S)-3-Hydroxy-3,10,13-trimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethan-1-one

Technical Data

IUPAC Name:	1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
Description:	(3β, 5α) -3- Hydroxy- 3- methyl- pregnan- 20- one is a useful steroid in the enantioselective synthesis of therapeutically useful GABA receptor modulator ganaxolone via regio- and stereoselective methylation.
Molecular Weight:	332.52
Molecular Formula:	C22H36O2
Canonical SMILES:	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)(C)O)C)C
InChI:	InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19-,20-,21-,22+/m0/s1
InChI Key:	PGTVWKLGGCQMBR-PVFHHWQTSA-N
References:	Shaw, K., et al. From PCT Int. Appl. (2011), WO 2011019821 A2 20110217.

Complexity:	542
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	8
Defined Bond Stereocenter Count:	0
Exact Mass:	332.271530387
Formal Charge:	0
Heavy Atom Count:	24
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	332.271530387
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5