clinoposaponin XI

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(2S,4S,5R,8R,10S,13S,14R,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Also Known As: Clinoposaponin XI|(+)-Clinoposaponin XI|KST-1A2463|(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(2S,4S,5R,8R,10S,13S,14R,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol|(3|A,13xi,16|A,17xi)-16-hydroxy-13,28-epoxyolean-11-en-3-yl |A-d-glucopyranosyl-(1->2)-[|A-d-glucopyranosyl-(1->3)]-6-deoxy-|A-d-galactopyranoside|13,28-epoxy-16,23-dihydroxyolean--11-en-3-yl-glucopyranosyl-1-2-(glucopyranosyl-1-3)fucopyranoside|beta-D-Galactopyranoside, (3beta,16beta)-13,28-epoxy-16-hydroxyolean-11-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-6-deoxy-|13,28-Epoxy-16,23-dihydroxyolean-11-en-3-yl-glucopyranosyl-1-2-(glucopyranosyl-1-3)fucopyranoside

Molecular Formula	C48H78O17
Molecular Weight	926.5239 g/mol
LogP	2.1
Topological Polar Surface Area	267.0 Ų
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	17
Rotatable Bonds	8
Exact Mass	926.5239
Monoisotopic Mass	926.5239
Heavy Atoms	65
Complexity	1780.0

Chemical Identifiers

CAS Number	19686-49-8
SMILES	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3C=CC56[C@]4(C[C@@H](C7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
InChIKey	UKBCURZIYXTEHQ-OPWJELMASA-N