Anchusoside-5

(3R,4aR,6aS,6aS,6bR,9S,10R,12aR,14bR)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Also Known As: Anchusoside-5|KST-1A0595|(3R,4aR,6aS,6aS,6bR,9S,10R,12aR,14bR)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid|2,4-Thiophenedicarboxylicacid,5-amino-3-methyl-,2,4-dimethyl ester|(3|A,5xi,9|A,18|A,21|A)-21-{[2-o-(|A-d-glucopyranosyl)-|A-d-glucopyranosyl]oxy}-3,24-dihydroxyolean-12-en-28-oic acid|21beta-[2-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyloxy]-3beta,23-dihydroxyolean-12-en-28-oic acid|21-[(2-O-Hexopyranosylhexopyranosyl)oxy]-3,23-dihydroxyolean-12-en-28-oic acid|(3R,4aR,6aS,6aS,6bR,9S,10R,12aR,14bR)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12|(5xi)-21alpha-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-3alpha,24-dihydroxy-9beta,18alpha-olean-12-en-28-oic acid|3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid|Olean-12-en-28-oic acid, 21-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-3,23-dihydroxy-, (3beta,4alpha,21beta)-

Molecular Formula	C42H68O15
Molecular Weight	812.4558 g/mol
LogP	2.3
Topological Polar Surface Area	256.0 Ų
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	15
Rotatable Bonds	8
Exact Mass	812.4558
Monoisotopic Mass	812.4558
Heavy Atoms	57
Complexity	1540.0

Chemical Identifiers

CAS Number	1122-04-9
SMILES	C[C@]12CC[C@H]([C@](C1CC[C@@]3([C@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)C(=O)O)C)C)(C)CO)O
InChIKey	UXNJZCIDKFVLKW-PFDZANHXSA-N