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Obeticholic Acid-[d4]

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General Information
Catalog: BLP-003616
CAS: 2025364-15-0
Molecular Formula: C26H40D4O4
Molecular Weight: 424.65

Chemical Structure

Description	Obeticholic Acid-[d4] is a labelled salt of Obeticholic Acid, which is used as a drug to treat primary biliary cholangitis.
Synonyms	Obeticholic Acid D4
IUPAC Name	(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-6-ethyl-3,7-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CAS	459789-99-2 (unlabelled)
Canonical SMILES	CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O
InChI	InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1/i10D2,14D2
InChI Key	ZXERDUOLZKYMJM-LMUSDRRCSA-N
Purity	>98%