12Beta-Acetyldigoxigenin

Analyte Name

12beta-Acetyldigoxigenin

CAS Number

20830-74-4

Molecular Formula

C25H36O6

Molecular Weight

432.55

Accurate Mass

432.2512

SMILES

CC(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@]23C)[C@@]4(O)CC[C@H](C5=CC(=O)OC5)[C@@]14C

InChI

InChI=1S/C25H36O6/c1-14(26)31-21-12-20-19(5-4-16-11-17(27)6-8-23(16,20)2)25(29)9-7-18(24(21,25)3)15-10-22(28)30-13-15/h10,16-21,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18-,19-,20+,21-,23+,24+,25+/m1/s1

IUPAC

[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] acetate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat