Urginin

5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

Also Known As: Urginin|Urginin indica|J1.689.815E|5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one|14beta-hydroxybufa-4,20,22-trienolide 3beta-O-(alpha-L-rhamnopyranosyl-((1-4)-beta-D-glucopyranosyl)-(1-3)-alpha-L-rhamnopyranoside)|3beta-(4-O-beta-D-Glucopyranosyl-3-O-alpha-L-rhamnopyranosyl-alpha-L-rhamnopyranosyloxy)-14beta-hydroxybufa-4,20,22-trienolide|5-[(1R,3aS,3bR,7S,9aR,9bS,11aR)-3a-hydroxy-7-{[(2R,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2H-pyran-2-one

Molecular Formula	C42H62O17
Molecular Weight	838.3987 g/mol
LogP	-0.8
Topological Polar Surface Area	264.0 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	17
Rotatable Bonds	8
Exact Mass	838.3987
Monoisotopic Mass	838.3987
Heavy Atoms	59
Complexity	1660.0

Chemical Identifiers

CAS Number	8002-35-5
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@H]4CC[C@@]5([C@H]6CC[C@@]7([C@H](CC[C@@]7([C@@H]6CCC5=C4)O)C8=COC(=O)C=C8)C)C)O)O)O)O
InChIKey	VZARJLMRDRMOAU-FYEZBVCASA-N