Name: Gypsoside
Rating: 5 (10 reviews)

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HIT ID:HIT212652344
Cas No:15588-68-8
常用名:Gypsoside
别名:绞股蓝皂苷, 绞股蓝提取物, Gipsoside
IUPAC:(2S,3S,4R,5R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(3R,4R,5R,6S)-3-{[(3R,4S,5R)-3,5-dihydroxy-4-{[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-{[(3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-{[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
IUPAC:(2S,3S,4R,5R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(3R,4R,5R,6S)-3-{[(3R,4S,5R)-3,5-dihydroxy-4-{[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-{[(3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-{[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
InChI key:VJDBQMHOQSSGGS-OHFYMGMCSA-N

分子式:C80H126O44
分子量:1791.844
氢键供体数 (HBD):23
氢键受体数 (HBA):43
LogP:-5.8714094
SMILES:[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC4O[C@@H]([C@@H](OC5O[C@H](CO)[C@@H](OC6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](OC5OC[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)C(O)=O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(=O)OC1O[C@@H](C)[C@H](OC2O[C@H](C)[C@H](O)[C@H](OC3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1OC1OC[C@@H](O)[C@H](OC2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O |t:15|
SMILES:[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC4O[C@@H]([C@@H](OC5O[C@H](CO)[C@@H](OC6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](OC5OC[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)C(O)=O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(=O)OC1O[C@@H](C)[C@H](OC2O[C@H](C)[C@H](O)[C@H](OC3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1OC1OC[C@@H](O)[C@H](OC2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O |t:15|

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