Analyte Name

Digoxin-4'''-O-tetra-O-acetyl beta-D-Glucopyranoside

CAS Number

1469804-92-9

Molecular Formula

C55H82O23

Molecular Weight

1111.23

Accurate Mass

1110.5247

SMILES

C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](OC4O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4OC(=O)C)[C@@H](C)O3)[C@@H](C)O2)O[C@H]5CC[C@@]6(C)[C@H](CC[C@@H]7[C@@H]6C[C@@H](O)[C@]8(C)[C@H](CC[C@]78O)C9=CC(=O)OC9)C5

InChI

InChI=1S/C55H82O23/c1-24-46(37(60)19-43(68-24)74-33-12-14-53(8)32(17-33)10-11-35-36(53)18-41(63)54(9)34(13-15-55(35,54)65)31-16-42(64)67-22-31)76-44-20-38(61)47(25(2)69-44)77-45-21-39(62)48(26(3)70-45)78-52-51(73-30(7)59)50(72-29(6)58)49(71-28(5)57)40(75-52)23-66-27(4)56/h16,24-26,32-41,43-52,60-63,65H,10-15,17-23H2,1-9H3/t24-,25-,26-,32-,33+,34-,35-,36+,37+,38+,39+,40-,41-,43+,44+,45+,46-,47-,48-,49-,50+,51-,52?,53+,54+,55+/m1/s1

IUPAC

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

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat