3α,7β-Di-O-acetyl Ursodeoxycholic Acid Methyl Ester - CAS 60384-30-7

Catalog:	BB068268
Product Name:	3α,7β-Di-O-acetyl Ursodeoxycholic Acid Methyl Ester
CAS:	60384-30-7
Synonyms:	Methyl 3α,7β-Diacetoxy-5β-cholan-24-oate; Methyl Ursodeoxycholate Diacetate; 3α,7β-Dihydroxy-5β-cholanic Acid Methyl Ester Diacetate

Technical Data

IUPAC Name:	methyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Description:	3α,7β-Di-O-acetyl Ursodeoxycholic Acid Methyl Ester is a reactant used in the preparation of bile acids and their metabolites.
Molecular Weight:	490.67
Molecular Formula:	C29H46O6
Canonical SMILES:	CC(CCC(=O)OC)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OC(=O)C)C)OC(=O)C)C
InChI:	InChI=1S/C29H46O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h17,20-25,27H,7-16H2,1-6H3/t17-,20+,21-,22-,23+,24+,25+,27+,28+,29-/m1/s1
InChI Key:	ZKHVKSAMEUAGEN-OSBYRPBFSA-N
Solubility:	Acetone, Dichloromethane, Methanol
Appearance:	Yellow Sticky Oil
Storage:	Refrigerator
References:	Kakiyama, G. et al. Chem. Pharmaceut. Bull., 52, 371 (2004); Iida, T. et al. J. Chem. Soc. Perk. T 1., 18, 2229 (2001).

Complexity:	824
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	10
Defined Bond Stereocenter Count:	0
Exact Mass:	490.32943918
Formal Charge:	0
Heavy Atom Count:	35
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	490.32943918
Rotatable Bond Count:	9
Topological Polar Surface Area:	78.9Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	6.4