Analyte Name

3a,12-a-Dihydroxy-7-diazirdinecholanic Acid

CAS Number

86933-63-3

Molecular Formula

C25 H40 N2 O4

Molecular Weight

432.60

Accurate Mass

432.2988

SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C5N=N5

InChI

InChI=1S/C25H40N2O4/c1-13(4-7-21(30)31)17-5-6-18-22-16(23-26-27-23)11-14-10-15(28)8-9-24(14,2)19(22)12-20(29)25(17,18)3/h13-20,22-23,28-29H,4-12H2,1-3H3,(H,30,31)/t13-,14?,15-,16?,17-,18+,19+,20+,22+,24+,25-/m1/s1

IUPAC

(4R)-4-[(3R,8R,9S,10S,12S,13R,14S,17R)-7-(3H-diazirin-3-yl)-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]pentanoic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat