Xysmalorin

3-[(3S,8R,9S,10R,13R,14S,17R)-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-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Also Known As: Xysmalorin|KST-1A4240|NCGC00385195-01|3-[(3S,8R,9S,10R,13R,14S,17R)-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-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one|(3|A)-3-{[2-o-(|A-d-glucopyranosyl)-|A-d-glucopyranosyl]oxy}-14-hydroxycarda-5,20(22)-dienolide|3-[(2-O-Hexopyranosylhexopyranosyl)oxy]-14-hydroxycarda-5,20(22)-dienolide|(17R)-3beta-(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyloxy)-14-hydroxycarda-5,20(22)-dienolide|3-((3S,8R,9S,10R,13R,14S,17R)-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-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one|3beta-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-14-hydroxycarda-5,20(22)-dienolide|4-[(1R,3aS,3bR,7S,9aR,9bS,11aR)-7-{[(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]oxy}oxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one|NCGC00385195-01_C35H52O14_Carda-5,20(22)-dienolide, 3-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-14-hydroxy-, (3beta)-

Molecular Formula	C35H52O14
Molecular Weight	696.3357 g/mol
LogP	-0.7
Topological Polar Surface Area	225.0 Ų
Hydrogen Bond Donors	8
Hydrogen Bond Acceptors	14
Rotatable Bonds	7
Exact Mass	696.3357
Monoisotopic Mass	696.3357
Heavy Atoms	49
Complexity	1320.0

Chemical Identifiers

CAS Number	3626-67-3
SMILES	C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)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
InChIKey	BPYRVOCFRMKMIP-VNHOZMEZSA-N