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Glyco-obeticholic acid-[d4]

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General Information
Catalog: BLP-006873
Molecular Formula: C28H42D5NO5
Molecular Weight: 481.71

Chemical Structure

Description	Glyco-obeticholic acid-[d4] is the isotope labelled analog of Glyco-obeticholic acid. Glyco-obeticholic acid is an active metabolite of obeticholic acid, which is a farnesoid X receptor (FXR) agonist and semisynthetic derivative of chenodeoxycholic acid.
Synonyms	N-[(3α,5β,6α,7α)-6-Eethyl-3,7-dihydroxy-24-oxocholan-24-yl]glycine-d4; Obeticholic Acid Glycine Conjugate-d4
IUPAC Name	2-[[(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]pentanoyl]amino]acetic acid
Related CAS	863239-60-5 (unlabelled)
Canonical SMILES	CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)NCC(=O)O)C)C)O
InChI	InChI=1S/C28H47NO5/c1-5-18-22-14-17(30)10-12-28(22,4)21-11-13-27(3)19(7-8-20(27)25(21)26(18)34)16(2)6-9-23(31)29-15-24(32)33/h16-22,25-26,30,34H,5-15H2,1-4H3,(H,29,31)(H,32,33)/t16-,17-,18-,19-,20+,21+,22+,25+,26-,27-,28-/m1/s1/i10D2,14D2
InChI Key	MTLPUOZJBFHNSO-JNTBFLEXSA-N