Gitoxin, tetraacetate

[(2R,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,13R,14S,16S,17R)-14,16-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]-2-methyloxan-4-yl] acetate

Also Known As: Tetraacetylgitoxin|Gitoxin, tetraacetate|[(2R,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,13R,14S,16S,17R)-14,16-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]-2-methyloxan-4-yl] acetate

Molecular Formula	C49H72O18
Molecular Weight	948.47186 g/mol
LogP	3.3
Topological Polar Surface Area	227.0 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	18
Rotatable Bonds	15
Exact Mass	948.47186
Monoisotopic Mass	948.47186
Heavy Atoms	67
Complexity	1910.0

Chemical Identifiers

CAS Number	29253-86-9
SMILES	C[C@@H]1[C@H]([C@H](C[C@@H](O1)OC2[C@H](O[C@H](C[C@@H]2OC(=O)C)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@@]5(C[C@@H]([C@@H]6C7=CC(=O)OC7)O)O)C)C)C)OC(=O)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)OC(=O)C)OC(=O)C
InChIKey	PUCLYQTTYFLJOQ-QWAIYLRASA-N