Analyte Name

(3alpha,5beta,7alpha)-7-Hydroxy-3-(sulfooxy)-cholan-24-oic Acid-d5 Disodium Salt

Molecular Formula

C24 D5 H33 Na2 O7 S

Molecular Weight

521.63

Accurate Mass

521.245

SMILES

[2H]C1([2H])C[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3[C@H](O)C[C@@H]2C([2H])([2H])[C@]1([2H])OS(=O)(=O)O[Na])[C@H](C)CCC(=O)O[Na]

InChI

InChI=1S/C24H40O7S.2Na/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);;/q;2*+1/p-2/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-;;/m1../s1/i8D2,12D2,16D;;

IUPAC

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

Unlabelled CAS Number

60237-34-5

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat