Acobioside A

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

Also Known As: Acobioside a|Bis(trifluoromethyl)fluoroamine|Bis(trifluoromethyl) fluoroamine|KST-1A4198|J1.030.866F|(1|A,3|A,5|A)-3-{[6-deoxy-4-o-(|A-d-glucopyranosyl)-3-o-methyl-|A-l-talopyranosyl]oxy}-1,14-dihydroxycard-20(22)-enolide|3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,14-dihydroxy-3-[(2R,3R,4S,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one|3-((1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,14-dihydroxy-3-((2R,3R,4S,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one|3-[(6-Deoxy-4-O-hexopyranosyl-3-O-methylhexopyranosyl)oxy]-1,14-dihydroxycard-20(22)-enolide|3beta-[(6-Deoxy-3-O-methyl-4-O-beta-D-glucopyranosyl-alpha-L-talopyranosyl)oxy]-1beta,14-dihydroxy-5beta-carda-20(22)-enolide|3beta-[(6-Deoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-alpha-L-talopyranosyl)oxy]-1beta,14-dihydroxy-5beta-card-20(22)-enolide|4-[(1R,3aS,3bR,5aR,7R,9R,9aS,9bS,11aR)-3a,9-dihydroxy-7-{[(2R,3R,4S,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one

Molecular Formula	C36H56O14
Molecular Weight	712.367 g/mol
LogP	-0.5
Topological Polar Surface Area	214.0 Ų
Hydrogen Bond Donors	7
Hydrogen Bond Acceptors	14
Rotatable Bonds	7
Exact Mass	712.367
Monoisotopic Mass	712.367
Heavy Atoms	50
Complexity	1300.0

Chemical Identifiers

CAS Number	359-62-6
SMILES	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C[C@H]3CC[C@@H]4[C@@H]([C@]3([C@@H](C2)O)C)CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChIKey	CMUOOPXNBJLJQK-KZYPCYBJSA-N