Analyte Name

Digoxin O-Tetra-acetate

CAS Number

67467-55-4

Molecular Formula

C51 H74 O19

Molecular Weight

991.122

Accurate Mass

990.482

SMILES

C[C@H]1O[C@H](C[C@H](OC(=O)C)[C@@H]1O[C@H]2C[C@H](OC(=O)C)[C@H](O[C@H]3C[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](C)O3)[C@@H](C)O2)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](OC(=O)C)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4

InChI

InChI=1S/C51H74O19/c1-24-46(67-31(8)56)38(63-27(4)52)21-44(61-24)69-48-26(3)62-45(22-40(48)65-29(6)54)70-47-25(2)60-43(20-39(47)64-28(5)53)68-34-13-15-49(9)33(18-34)11-12-36-37(49)19-41(66-30(7)55)50(10)35(14-16-51(36,50)58)32-17-42(57)59-23-32/h17,24-26,33-41,43-48,58H,11-16,18-23H2,1-10H3/t24-,25-,26-,33-,34+,35-,36-,37+,38+,39+,40+,41-,43+,44+,45+,46-,47-,48-,49+,50+,51+/m1/s1

IUPAC

[(2R,3R,4S,6R)-3-[(2S,4S,5R,6R)-4-acetyloxy-5-[(2S,4S,5R,6R)-4,5-diacetyloxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12-acetyloxy-14-hydroxy-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-3-yl]oxy]-2-methyloxan-4-yl] acetate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat