Glycoside J-3

[(2R,3R,4R,5R,6R)-4-hydroxy-2-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidene-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl] hydrogen sulfate

Also Known As: Glycoside J-3|(1beta,3beta)-3-(beta-D-Glucopyranosyloxy)spirosta-5,25(27)-dien-1-yl-6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-4-(hydrogen sulfate)-beta-D-galactopyranoside|beta-D-Galactopyranoside, (1-beta,3-beta)-3-(beta-D-glucopyranosyloxy)spirosta-5,25(27)-dien-1-yl 6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-(hydrogen sulfate)

Molecular Formula	C45H70O20S
Molecular Weight	962.4181 g/mol
LogP	-0.0403
Topological Polar Surface Area	299.28 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	19
Rotatable Bonds	9
Exact Mass	962.4181
Monoisotopic Mass	962.4181
Heavy Atoms	66
Complexity	1926.0983

Chemical Identifiers

CAS Number	94898-63-2
SMILES	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)OS(=O)(=O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CCC(=C)CO9