Digitoxin digitoxoside structure

Digitoxin digitoxoside

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

Also Known As: Digitoxin digitoxoside, Digitoxigenin bisdigitoxide, Digitoxigenin bisdigitoxoside, Digitoxigenin-bis(digitoxoside), Digitoxigenin di(digitoxoside), Digitoxigenine bis-digitoxoside, Digitoxigenin 3-O-bisdigitoxoside, EINECS 240-533-8, BRN 0101942, 4-18-00-01478 (Beilstein Handbook Reference), 5-beta-Card-20(22)-enolide, 3-beta,14-dihydroxy-, didigitoxoside, 3-[(3S,5R,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, 3beta-((2,6-Dideoxy-4-O-(2,6-dideoxy-beta-D -ribo-hexopyranosyl)-beta-D -ribo-hexopyranosyl)oxy)-14-hydroxy-5beta-card-20(22)-enolide, 5-beta-Card-20(22)-enolide, 3-beta-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4))oxy)-14-hydroxy-, (8xi,9xi)-3beta-{[2,6-Dideoxy-4-O-(2,6-dideoxy-beta-D-ribo-hexopyranosyl)-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxy-5beta-card-20(22)-enolide

CAS: 16479-50-8
Molecular Formula C35H54O10
Molecular Weight 634.3717 g/mol
LogP 3.37
Topological Polar Surface Area 144.14 Ų
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
Rotatable Bonds 5
Exact Mass 634.3717
Heavy Atoms 45
Complexity 1137

Chemical Identifiers

CAS Number 16479-50-8
SMILES C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@H]3CC[C@]4([C@@H](C3)CCC5C4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C)C)O)O

Product Overview

Digitoxin digitoxoside (CAS 16479-50-8), with molecular formula C35H54O10 and molecular weight 634.3717 g/mol. IUPAC: 3-[(3S,5R,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

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