Analyte Name

Des-(2-Methyl-6-tetrahydro-pyran-3,4-diol) 3-((1-Oxopropan-2-yl)oxy)propanal Digitoxin

Molecular Formula

C41 H62 O13

Molecular Weight

762.923

Accurate Mass

762.419

SMILES

CC(OC(CC=O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]6(C)[C@H](CC[C@]56O)C7=CC(=O)OC7)C3)O[C@@H]2C)O[C@@H]1C)C=O

InChI

InChI=1S/C41H62O13/c1-22(20-43)49-34(11-15-42)53-37-23(2)51-36(19-32(37)45)54-38-24(3)50-35(18-31(38)44)52-27-8-12-39(4)26(17-27)6-7-30-29(39)9-13-40(5)28(10-14-41(30,40)47)25-16-33(46)48-21-25/h15-16,20,22-24,26-32,34-38,44-45,47H,6-14,17-19,21H2,1-5H3/t22?,23-,24-,26-,27+,28-,29+,30-,31+,32+,34?,35+,36+,37-,38-,39+,40-,41+/m1/s1

IUPAC

3-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-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-3-yl]oxy-2-methyloxan-3-yl]oxy-3-(1-oxopropan-2-yloxy)propanal

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat