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Tauroursodeoxycholic Acid-[d4] Sodium

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General Information
Catalog: BLP-006576
CAS: 2410279-95-5
Molecular Formula: C26H40D4NNaO6S
Molecular Weight: 525.71

Chemical Structure

Description	Tauroursodeoxycholic Acid-[d4] Sodium is the labelled salt of Tauroursodeoxycholic Acid, which inhibits human cholangiocarcinoma growth via Ca2+-, PKC- and MAPK-dependent pathways.
Synonyms	Tauroursodeoxycholic Acid-D4 Sodium; Sodium tauroursodeoxycholate-d4; Tauroursodeoxycholate-d4 Sodium; Ursodeoxycholyltaurine-d4 sodium
IUPAC Name	sodium;2-[[(4R)-4-[(3R,5S,7S,10S,13R,17R)-2,2,4,4-tetradeuterio-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]ethanesulfonate
Related CAS	35807-85-3 (unlabelled) 14605-22-2 (unlabelled free acid)
Canonical SMILES	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]
InChI	InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20?,21?,22+,24?,25+,26-;/m1./s1/i8D2,14D2;
InChI Key	IYPNVUSIMGAJFC-RFGWCAJESA-M
Purity	>99% by HPLC; >98% atom D
Solubility	Soluble in DMSO, Methanol, THF
Appearance	White Solid
Shelf Life	1 Year
Storage	Store at -20°C