7-Sulfo-ursodeoxycholic Acid Disodium Salt

Analyte Name

7-Sulfo-ursodeoxycholic Acid Disodium Salt

CAS Number

191286-16-5

Molecular Formula

C24 H40 O7 S . 2H Na

Molecular Weight

520.63

Accurate Mass

520.2447

SMILES

[Na].[Na].C[C@H](CCC(=O)O)[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

InChI

InChI=1S/C24H40O7S.2Na.2H/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25;;;;/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30);;;;/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-;;;;/m1..../s1

IUPAC

(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;sodium hydride

Alternate CAS Number

Free acid: 68780-73-4

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

API Family

Ursodeoxycholic Acid

Purity

>95% (HPLC)