Chenodesoxycholic Acid Diformate - CAS 6058-15-7

Catalog:	BB055527
Product Name:	Chenodesoxycholic Acid Diformate
CAS:	6058-15-7
Synonyms:	(3α,5β,7α)-3,7-Bis(formyloxy)cholan-24-oic Acid; 3α,7α-Dihydroxy-5β-cholane-24-oic Acid Diformate; 3α,7α-Dihydroxy-cholanic Acid Diformate

Technical Data

IUPAC Name:	(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Description:	Chenodesoxycholic Acid Diformate is an intermediate used in the synthesis of 3α,7α-Dihydroxycoprostanic Acid-d3 (D452517), which is a labelled analogue of 3α,7α-Dihydroxycoprostanic Acid (D452515), a precursor of Cholic Acid (C432600), it undergoes side chain oxidation during the synthesis of bile acids. It was found that Zellweger's syndrome patients have abnormal mitochondrial structure, the organelle that is responsible for the side chain oxidation, and as a consequence, excess amounts of 3α,7α-Dihydroxycoprostanic Acid.
Molecular Weight:	448.59
Molecular Formula:	C26H40O6
Canonical SMILES:	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OC=O)C)OC=O)C
InChI:	InChI=1S/C26H40O6/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(31-14-27)12-17(25)13-22(24)32-15-28/h14-22,24H,4-13H2,1-3H3,(H,29,30)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChI Key:	LMKQATDCJXKIJD-BJLOMENOSA-N
References:	Hanson, R. F., et al. Science (Washington, DC, U. S.), 203, 1107 (1979).

Complexity:	723
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	10
Defined Bond Stereocenter Count:	0
Exact Mass:	448.28248899
Formal Charge:	0
Heavy Atom Count:	32
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	448.28248899
Rotatable Bond Count:	8
Topological Polar Surface Area:	89.9Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	6.1