Bruceoside A

methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate

Also Known As: Bruceoside A|FS-8202|Methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate|Picras-1-en-21-oic acid, 11,12-dihydroxy-3,16-dioxo-13,20-epoxy-2-(beta-D-glucopyranosyloxy)-15-((3-methyl-1-oxo-2-butenyl)oxy)-, methyl ester, (11-beta,12-alpha,15-beta)-|methyl dihydroxy-dimethyl-(3-methylbut-2-enoyloxy)-dioxo-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-[?]carboxylate|methyl(11|A,12|A,13xi,15|A)-2-(|A-d-glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methylbut-2-enoyl)oxy]-3,16-dioxo-13,20-epoxypicras-1-en-21-oate

Molecular Formula	C32H42O16
Molecular Weight	682.2473 g/mol
LogP	-2.37
Topological Polar Surface Area	245.04 Ų
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	16
Rotatable Bonds	6
Exact Mass	682.2473
Heavy Atoms	48
Complexity	1436.4

Chemical Identifiers

CAS Number	63306-30-9
SMILES	C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC