Medicagenic acid-3-O-glucopyranoside

(2S,3R,6aR,6bS,8aS,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

Also Known As: Compound G2|Medicagenic acid-3-O-glucopyranoside|Medicagenic acid 3-O-glucoside|Medicagenic acid 3-O-beta-D-glucopyranoside|KST-1A5816|KST-1A5817|(2|A,3|A,5xi,18|A)-3-(|A-d-glucopyranosyloxy)-2-hydroxyolean-12-ene-23,28-dioic acid|(2S,3R,6aR,6bS,8aS,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid|3-(Hexopyranosyloxy)-2-hydroxyolean-12-ene-23,28-dioic acid|Olean-12-ene-23,28-dioic acid, 3-(beta-D-glucopyranosyloxy)-2-hydroxy-, (2beta,3beta,4alpha)-|(2S,3R,6aR,6bS,8aS,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid|(5xi)-3beta-(beta-D-Glucopyranosyloxy)-2beta-hydroxy-18alpha-olean-12-ene-23,28-dioic acid|2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

Molecular Formula	C36H56O11
Molecular Weight	664.38226 g/mol
LogP	3.6
Topological Polar Surface Area	194.0 Ų
Hydrogen Bond Donors	7
Hydrogen Bond Acceptors	11
Rotatable Bonds	5
Exact Mass	664.38226
Monoisotopic Mass	664.38226
Heavy Atoms	47
Complexity	1320.0

Chemical Identifiers

CAS Number	5448-53-3
SMILES	C[C@@]12CCC3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H](C3(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C
InChIKey	XCHARIIIZLLEBL-GHKSOYFMSA-N