Methyl (3α,5β)-3,7-Bis[(trimethylsilyl)oxy]chol-6-en-24-oate - CAS 863239-58-1

Catalog:	BB059796
Product Name:	Methyl (3α,5β)-3,7-Bis[(trimethylsilyl)oxy]chol-6-en-24-oate
CAS:	863239-58-1
Synonyms:	(R)-methyl 4-((3R,5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis((trimethylsilyl)oxy)-2,3,4,5,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate; methyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate; (3\|A,5\|A)-Chol-6-en-24-oic acid, 3,7-bis[(trimethylsilyl)oxy]-methyl ester

Technical Data

IUPAC Name:	methyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Description:	Methyl (3α,5β)-3,7-Bis[(trimethylsilyl)oxy]chol-6-en-24-oate is an obeticholic acid intermediate and is used in the synthesis of FXR ligands in the treatment of digestive system diseases.
Molecular Weight:	548.94
Molecular Formula:	C31H56O4Si2
Canonical SMILES:	CC(CCC(=O)OC)C1CCC2C1(CCC3C2C(=CC4C3(CCC(C4)O[Si](C)(C)C)C)O[Si](C)(C)C)C
InChI:	InChI=1S/C31H56O4Si2/c1-21(11-14-28(32)33-4)24-12-13-25-29-26(16-18-31(24,25)3)30(2)17-15-23(34-36(5,6)7)19-22(30)20-27(29)35-37(8,9)10/h20-26,29H,11-19H2,1-10H3/t21-,22+,23-,24-,25+,26+,29+,30+,31-/m1/s1
InChI Key:	YUWDYMDDDVGRHL-ZNXKSNSDSA-N
References:	Gioiello, A. et al. Bioorg. Med. Chem., 19, 2650 (2011).

Complexity:	873
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	9
Defined Bond Stereocenter Count:	0
Exact Mass:	548.37171333
Formal Charge:	0
Heavy Atom Count:	37
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	548.37171333
Rotatable Bond Count:	9
Topological Polar Surface Area:	44.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0