CAS 2955-27-3 | Cholan-24-oic acid, 3,7,12-trihydroxy-, (3α,5β,7β,12α)- | CAS Number 2955-27-3

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2955-27-3 | Cholan-24-oic acid, 3,7,12-trihydroxy-, (3α,5β,7β,12α)-

CAS No: 2955-27-3 Catalog No: AG002YQ7 MDL No:

Product Description

Catalog Number:

AG002YQ7

Chemical Name:

Cholan-24-oic acid, 3,7,12-trihydroxy-, (3α,5β,7β,12α)-

CAS Number:

2955-27-3

Molecular Formula:

C24H40O5

Molecular Weight:

408.5714

IUPAC Name:

(4R)-4-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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

InChI:

InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1

InChI Key:

BHQCQFFYRZLCQQ-UTLSPDKDSA-N

SMILES:

O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C

UNII:

MLP1T05RBX

Properties

Complexity:

637

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

408.288g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

408.579g/mol

Monoisotopic Mass:

408.288g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

98A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.6

Literature

Title	Journal
Effects of ursodeoxycholic acid in combination with vitamin E on adipokines and apoptosis in patients with nonalcoholic steatohepatitis.	Liver international : official journal of the International Association for the Study of the Liver 20090901
Ontogenic development-associated changes in the expression of genes involved in rat bile acid homeostasis.	Journal of lipid research 20070601
[Primary biliary cirrhosis].	The Korean journal of hepatology 20060901
Ursolic acid induces apoptosis through mitochondrial intrinsic pathway and caspase-3 activation in M4Beu melanoma cells.	International journal of cancer 20050310
Hydrophilic 7 beta-hydroxy bile acids, lovastatin, and cholestyramine are ineffective in the treatment of cerebrotendinous xanthomatosis.	Metabolism: clinical and experimental 20040501
Regulation of the farnesoid X receptor (FXR) by bile acid flux in rabbits.	The Journal of biological chemistry 20021227
Differences in the efficacy of ursodeoxycholic acid and bile acid metabolism between viral liver diseases and primary biliary cirrhosis.	Journal of gastroenterology and hepatology 20010501