Chenodeoxycholan-24-ol - CAS 23848-46-6

Catalog:	BB070401
Product Name:	Chenodeoxycholan-24-ol
CAS:	23848-46-6
Synonyms:	(3α,5β,7α)-Cholane-3,7,24-triol; 5β-Cholane-3α,7α,24-triol

Technical Data

IUPAC Name:	(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Description:	Chenodeoxycholan-24-ol is an intermediate used in the synthesis of 3a,7a-Dihydroxycoprostanic Acid-d3 (D452517), which is a labelled analogue of 3a,7a-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 3a,7a-Dihydroxycoprostanic Acid.
Molecular Weight:	378.59
Molecular Formula:	C24H42O3
Canonical SMILES:	CC(CCCO)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
InChI:	InChI=1S/C24H42O3/c1-15(5-4-12-25)18-6-7-19-22-20(9-11-24(18,19)3)23(2)10-8-17(26)13-16(23)14-21(22)27/h15-22,25-27H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24-/m1/s1
InChI Key:	NGALQDLKWWSXMK-CBHFXPLJSA-N
Solubility:	Dichloromethane
Appearance:	Off-white Foamy Solid
Storage:	-20°C
References:	Hanson, R. F., et al. Science (Washington, DC, U. S.), 203, 1107 (1979).

Complexity:	536
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	10
Defined Bond Stereocenter Count:	0
Exact Mass:	378.3133952
Formal Charge:	0
Heavy Atom Count:	27
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	378.3133952
Rotatable Bond Count:	4
Topological Polar Surface Area:	60.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.1