(3beta,7alpha,12alpha)-7,12-Dihydroxy-3-(sulfooxy)chol-5-en-24-oic-d5 Acid Disodium Salt

Analyte Name

(3beta,7alpha,12alpha)-7,12-Dihydroxy-3-(sulfooxy)chol-5-en-24-oic-d5 Acid Disodium Salt

Molecular Formula

C24 D5 H31 Na2 O8 S

Molecular Weight

535.613

Accurate Mass

535.224

SMILES

[2H]C1([2H])C[C@]2(C)[C@H]3C[C@H](O)[C@]4(C)[C@H](CC[C@H]4[C@@H]3[C@H](O)C=C2C([2H])([2H])C1([2H])OS(=O)(=O)O[Na])[C@H](C)CCC(=O)O[Na]

InChI

InChI=1S/C24H38O8S.2Na/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(32-33(29,30)31)10-14(23)11-19(22)25;;/h11,13,15-20,22,25-26H,4-10,12H2,1-3H3,(H,27,28)(H,29,30,31);;/q;2*+1/p-2/t13-,15?,16-,17+,18+,19-,20+,22+,23+,24-;;/m1../s1/i8D2,10D2,15D;;

IUPAC

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

Unlabelled CAS Number

1638974-21-6;

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat