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Obeticholic acid-[d5]

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General Information
Catalog: BLP-013799
CAS: 1992000-80-2
Molecular Formula: C26H39D5O4
Molecular Weight: 425.66

Chemical Structure

Description	Obeticholic acid-[d5] is the labelled analogue of Obeticholic acid, which is a potent and selective farnesoid X receptor (FXR) agonist with EC50 of 99 nM. It reduced liver fat and reverted cholestasis in a rat model.
Synonyms	Obeticholic acid-d5; (3α,5β,6α,7α)-6-Ethyl-3,7-dihydroxycholan-24-oic Acid-d5; 3α,7β-Dihydroxy-6α-ethyl-5β-cholan-24-oic Acid-d5; 6-ECDCA-d5; 6α-Ethylchenodeoxycholic Acid-d5; INT 747-d5; Obeticholic Acid-d5; Ocaliva-d5; 6-Ethylchenodeoxycholic acid-d5
IUPAC Name	(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-6-(1,1,2,2,2-pentadeuterioethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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/i1D3,5D2
InChI Key	ZXERDUOLZKYMJM-QFCIBDECSA-N
Melting Point	>101°C (subl.)
Purity	≥96%; ≥96% atom D
Solubility	Soluble in DMSO (Slightly), Methanol (Slightly)
Appearance	White to Off-white Solid
Storage	Store at -20°C