79103-90-5

Polygalasaponin XXXI

Synonym(s): Onjisaponin F

IUPAC Name: (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-((((2S,3R,4S,5R,6R)-3-(((2S,3R,4S,5S,6S)-5-(((2S,3R,4S,5R)-3,5-dihydroxy-4-(((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-4-(((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyl-5-(((E)-3-(3,4,5-trimethoxyphenyl)acryloyl)oxy)tetrahydro-2H-pyran-2-yl)oxy)carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

InChIKey: HDLNHPZHTNFCNP-JJEFWQELSA-N

SMILES: OC[C@](C([C@]1([H])CC2(C)C)=CC[C@]3([H])[C@]4(C[C@@H]5O)C)(CC[C@]1(CC2)C(O[C@H](O[C@@H]6C)[C@@H]([C@H]([C@H]6OC(/C=C/C(C=C7OC)=CC(OC)=C7OC)=O)O)O[C@H](O[C@H]8C)[C@@H]([C@@H]([C@H]8O[C@H](OC[C@H]9O)[C@@H]([C@H]9O[C@H](OC[C@@H]%10O)[C@@H]([C@H]%10O)O)O)O[C@H](OC[C@@](O)%11CO)[C@@H]%11O)O)=O)[C@@]3(CC[C@@]4([H])[C@@](C)([C@H]5O[C@@H]([C@@H]([C@H]%12O)O)O[C@@H]([C@H]%12O)CO)C(O)=O)C