Sodium taurodeoxylate

Catalog NumberBL-M000517
CAS Number1180-95-6
DescriptionSodium taurodeoxylate is a natural compound from Animal biles.
IUPAC Namesodium;2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate
Synonyms5beta-cholanic acid-3alpha,12alpha-diol N-(2-sulphoethyl)-amide, sodium salt; Taurodeoxycholic Acid Sodium Salt; Taurodeoxycholate (Sodium Salt)
Molecular Weight521.68
Molecular FormulaC26H44NNaO6S
Melting Point168 °C (dec.)(lit.)
Purity>99%
AppearanceWhite Crystal Powder
StorageStore at -20°C
Percent CompositionC 59.86%, H 8.50%, N 2.68%, Na 4.41%, O 18.4%, S 6.15%
Canonical SMILESCC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]
InChIInChI=1S/C26H45NO6S.Na/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-;/m1./s1
InChI KeyYXHRQQJFKOHLAP-FVCKGWAHSA-M

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