Name: Tauro Obeticholic Acid-[d5]
Brand: BOC Sciences
Rating: 5 (1 reviews)

General Information

Catalog: BLP-015216

Molecular Formula: C28H44D5NO6S

Molecular Weight: 532.79

Chemical Structure

Description	Isotopic labelled Tauro-obeticholic acid is an active metabolite of obeticholic acid, a farnesoid X receptor (FXR) agonist.
Synonyms	Tauro Obeticholic Acid-d5; 2-((R)-4-((3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-(ethyl-d5)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid; 2-[[(3α,5β,6α,7α)-6-Ethyl-3,7-dihydroxy-24-Oxocholan-24-yl]amino]Ethanesulfonic Acid-d5
IUPAC Name	2-[[(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]pentanoyl]amino]ethanesulfonic acid
Related CAS	863239-61-6 (unlabelled)
Canonical SMILES	[2H]C([2H])([2H])C([2H])([2H])[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](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/i1D3,5D2
InChI Key	JEZXQTZLWHAKAC-IVCCNVDWSA-N