Avenacoside B

(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Also Known As: Avenacoside B|(22S,25S)-26-(beta-D-Glucopyranosyloxy)-22,25-epoxyfurost-5-en-3beta-yl 6-deoxy-alpha-L-mannopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranoside|(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol|[(25S)-22alpha,25-Epoxy-26-(beta-D-glucopyranosyloxy)furost-5-en-3beta-yl]2-O-[3-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]-4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside

Molecular Formula	C57H92O28
Molecular Weight	1224.5775 g/mol
LogP	-3.6
Topological Polar Surface Area	434.0 Ų
Hydrogen Bond Donors	16
Hydrogen Bond Acceptors	28
Rotatable Bonds	15
Exact Mass	1224.5775
Monoisotopic Mass	1224.5775
Heavy Atoms	85
Complexity	2310.0

Chemical Identifiers

CAS Number	35920-91-3
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(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)O[C@]11CC[C@@](O1)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChIKey	KSQDOQZKXFUZMV-ZRCSLNBESA-N