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Tauro-obeticholic acid-[d4]

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General Information
Catalog: BLP-004545
Molecular Formula: C28H45D4NO6S
Molecular Weight: 531.78

Chemical Structure

Description	Isotopic labelled Tauro-obeticholic acid is an active metabolite of obeticholic acid, a farnesoid X receptor (FXR) agonist.
Synonyms	2-[(4R)-4-[(1S,2R,5R,7S,9R,10S,11S,14R,15R)-8-ethyl-5,9-dihydroxy-2,15-dimethyl(4,4,6,6-D4)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
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]ethanesulfonic acid
Related CAS	863239-61-6 (unlabelled)
Canonical SMILES	CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)NCCS(=O)(=O)O)C)C)O
InChI	InChI=1S/C28H49NO6S/c1-5-19-23-16-18(30)10-12-28(23,4)22-11-13-27(3)20(7-8-21(27)25(22)26(19)32)17(2)6-9-24(31)29-14-15-36(33,34)35/h17-23,25-26,30,32H,5-16H2,1-4H3,(H,29,31)(H,33,34,35)/t17-,18-,19-,20-,21+,22+,23+,25+,26-,27-,28-/m1/s1/i10D2,16D2
InChI Key	JEZXQTZLWHAKAC-XTTRJDEZSA-N
Purity	>98%