3-Sulfo-tauroursodeoxycholic Acid Disodium Salt

Analyte Name

3-Sulfo-tauroursodeoxycholic Acid Disodium Salt

CAS Number

71781-66-3

Molecular Formula

C26 H43 N Na2 O9 S2

Molecular Weight

623.731

Accurate Mass

623.217

SMILES

C[C@H](CCC(=O)NCCS(=O)(=O)O[Na])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O[Na]

InChI

InChI=1S/C26H45NO9S2.2Na/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(36-38(33,34)35)14-17(25)15-22(24)28;;/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-;;/m1../s1

IUPAC

[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sodiooxysulfonylethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysulfonyloxysodium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat