Stimulon

(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[5-[5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

Also Known As: Stimulon|AC1L1U2U|QS-21|QS21|QA 21V1|QA 21|QS 21|124716-EP2295426A1|124716-EP2295427A1|(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[5-[5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid|(2S,3S,4S,5R,6R)-6-{[(3S,4S,4AR,6AR,6BS,8R,8AR,12AS,14AR,14BR)-8A-({[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5R)-5-{[(2S,3R,4R)-3,4-DIHYDROXY-4-(HYDROXYMETHYL)OXOLAN-2-YL]OXY}-3,4-DIHYDROXYOXAN-2-YL]OXY}-3,4-DIHYDROXY-6-METHYLOXAN-2-YL]OXY}-5-({5-[(5-{[(2R,3R,4R,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]OXY}-3-HYDROXY-6-METHYLOCTANOYL)OXY]-3-HYDROXY-6-METHYLOCTANOYL}OXY)-4-HYDROXY-6-METHYLOXAN-2-YL]OXY}CARBONYL)-4-FORMYL-8-HYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY}-3-HYDROXY-5-{[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-4-{[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYOXAN-2-YL]OXY}OXANE-2-CARBOXYLIC ACID|beta-D-Glucopyranosiduronic acid, (3beta,4alpha,16alpha)-28-((O-D-apio-beta-D-furanosyl-(1-3)-O-beta-D-xylofuranosyl-(1-6)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-3-O-(5-((5-(alpha-L-arabinofuranosloxy)-3-hydroxy-6-methyl-1-oxooctyl)oxy)-3-hydroxy-6-methyl-1-oxooctyl)-6-deoxy-beta-D-galactopyranosyl)oxy)-16-hydroxy-23,28-dioxoolean-12-en-3-yl O-beta-D-galactopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-

Molecular Formula	C92H148O46
Molecular Weight	1988.9242 g/mol
LogP	-5.69
Topological Polar Surface Area	716.78 Ų
Hydrogen Bond Donors	23
Hydrogen Bond Acceptors	45
Rotatable Bonds	35
Exact Mass	1988.9242
Heavy Atoms	138
Complexity	4098.4

Chemical Identifiers

CAS Number

141256-04-4

SMILES

CCC(C)C(CC(CC(=O)OC(CC(CC(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)O)OC(=O)[C@]56CCC(C[C@H]5C7=CC[C@@H]8[C@]9(CC[C@@H]([C@@]([C@@H]9CC[C@]8([C@@]7(C[C@H]6O)C)C)(C)C=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)(C)C)C)O)C(C)CC)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O