Wedeloside

13,15-dihydroxy-7-[5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanoylamino)-4-(3-phenylpropanoyloxy)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid

Also Known As: Wedeloside|Wedeliatoxin|13,15-dihydroxy-7-[5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanoylamino)-4-(3-phenylpropanoyloxy)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid|(1R,4S,7S,9S,10S,13S,15R)-13,15-Dihydroxy-7-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanoylamino)-4-(3-phenylpropanoyloxy)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid|Kaur-16-ene-18,19-dioic acid, 2-((2-deoxy-2-((3-methyl-1-oxobutyl)amino)-3-O-(1-oxo-3-phenylpropyl)-beta-D-glucopyranosyl)oxy)-13,15-dihydroxy-, (2beta)-|Kaur-16-ene-18,19-dioic acid, 2-((2-deoxy-2-((3-methyl-1-oxobutyl)amino)-3-O-(1-oxo-3-phenylpropyl)-beta-D-glucopyranosyl)oxy)-13,15-dihydroxy-, (2beta,15alpha)-|2-({2-Deoxy-2-[(1-hydroxy-3-methylbutylidene)amino]-3-O-(3-phenylpropanoyl)hexopyranosyl}oxy)-13,15-dihydroxykaur-16-ene-18,19-dioic acid|Kaur-16-ene-18,19-dioic acid, 2-[[2-deoxy-2-[(3-methyl-1-oxobutyl)amino]-3-O-(1-oxo-3-phenylpropyl)-beta-D-glucopyranosyl]oxy]-13,15-dihydroxy-, (2beta,15alpha)-

Molecular Formula	C40H55NO13
Molecular Weight	757.3674 g/mol
LogP	2.5
Topological Polar Surface Area	229.0 Ų
Hydrogen Bond Donors	7
Hydrogen Bond Acceptors	13
Rotatable Bonds	13
Exact Mass	757.3674
Monoisotopic Mass	757.3674
Heavy Atoms	54
Complexity	1450.0

Chemical Identifiers

CAS Number	74686-30-9
SMILES	CC(C)CC(=O)NC1C(C(C(OC1OC2CC3(C4CCC5(CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)O)C)CO)O)OC(=O)CCC6=CC=CC=C6
InChIKey	KORXNOWCVVACSW-UHFFFAOYSA-N