Cucumarioside A6-2

disodium;[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-methoxyoxan-2-yl]methyl sulfate

Also Known As: Cucumarioside A6-2|disodium;[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-methoxyoxan-2-yl]methyl sulfate|Lanosta-7,25-dien-18-oic acid, 20-hydroxy-3-((O-3-O-methyl-6-O-sulfo-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-4)-O-(beta-D-xylopyranosyl-(1-2))-O-6-deoxy-beta-D-glucopyranosyl-(1-2)-4-O-sulfo-beta-D-xylopyranosyl)oxy)-16-oxo-, gamma-lactone, disodium salt, (3beta)-

Molecular Formula	C59H90Na2O32S2
Molecular Weight	1420.4652 g/mol
LogP	-8.7686
Topological Polar Surface Area	497.0 Ų
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	32
Rotatable Bonds	19
Exact Mass	1420.4652
Monoisotopic Mass	1420.4652
Heavy Atoms	95
Complexity	2940.0

Chemical Identifiers

CAS Number	178209-18-2
SMILES	C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CCC67[C@H](C(=O)C[C@]6(C5=CC[C@H]4C3(C)C)C)[C@](OC7=O)(C)CCCC(=C)C)C)OS(=O)(=O)[O-])O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O)OC)O)O.[Na+].[Na+]
InChIKey	HIZHYZBTVOZQAI-YYADNWRZSA-L