Cannogenol-3-O-beta-D-allomethyloside

3-[(3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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: Frugoside|Cannogenol-3-O-beta-D-allomethyloside|cannogenol 3-O-beta-D-allomethyloside|Card-20(22)-enolide, 3-((6-deoxy-beta-D-allopyranosyl)oxy)-14,19-dihydroxy-, (3beta,5beta)-|(3|A,5|A)-3-[(6-deoxy-|A-D-allopyranosyl)oxy]-14,19-dihydroxycard-20(22)-enolide|3-((3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10-(hydroxymethyl)-13-methyl-3-((2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one|3-[(3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one|card-20(22)-enolide, 3-((6-deoxy-D-allopyranosyl)oxy)-14,19-dihydroxy-, (3 beta,5 alpha)-

Molecular Formula	C29H44O9
Molecular Weight	536.2985 g/mol
LogP	0.9
Topological Polar Surface Area	146.0 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	9
Rotatable Bonds	4
Exact Mass	536.2985
Monoisotopic Mass	536.2985
Heavy Atoms	38
Complexity	970.0

Chemical Identifiers

CAS Number	75828-85-2
SMILES	C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)CO)O)O)O
InChIKey	WPVGSIBYLZQSIK-PWSVBBPESA-N