Gitoxin, diacetate

[(3S,5R,8R,9S,10S,13R,16S,17R)-3-[(2S,4S,5R,6R)-5-[(2R,4S,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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-16-yl] acetate

Also Known As: Diacetylgitoxin|Gitoxin, diacetate|Card-20(22)-enolide, 16-(acetyloxy)-3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1.4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1.4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, monoacetate, (3beta,5beta,16beta)-|[(3S,5R,8R,9S,10S,13R,16S,17R)-3-[(2S,4S,5R,6R)-5-[(2R,4S,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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-16-yl] acetate|Card-20(22)-enolide, 16-(acetyloxy)-3-[(O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-14-hydroxy-, monoacetate, (3.beta.,5.beta.,16.beta.)-|Card-20(22)-enolide, 16-(acetyloxy)-3-[(O-2,6-dideoxy-beta-d-ribo-hexopyranosyl-(14)-O-2,6-dideoxy-beta-d-ribo-hexopyranosyl-(14)-2,6-dideoxy-beta-d-ribo-hexopyranosyl)oxy]-14-hydroxy-, monoacetate, (3beta,5beta,16beta)-

Molecular Formula	C45H68O16
Molecular Weight	864.45074 g/mol
LogP	2.2
Topological Polar Surface Area	215.0 Ų
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	16
Rotatable Bonds	11
Exact Mass	864.45074
Monoisotopic Mass	864.45074
Heavy Atoms	61
Complexity	1670.0

Chemical Identifiers

CAS Number	52182-02-2
SMILES	C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@H]2C[C@H](O[C@@H]([C@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)OC(=O)C)O)C)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7(C6(C[C@@H]([C@@H]7C8=CC(=O)OC8)OC(=O)C)O)C)C)O)O
InChIKey	URYSTPLWHOXHPZ-HSFSOFARSA-N