Name: Saponarioside G
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212524095
Cas No:223376-72-5
常用名:Saponarioside G
IUPAC:(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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
IUPAC:(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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
InChI key:GAEHQHKGPCGEPQ-MNCNJHOVSA-N

分子式:C53H84O25
分子量:1121.23
氢键供体数 (HBD):15
氢键受体数 (HBA):24
LogP:-2.395
SMILES:[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@](C)(C3CC[C@@]12C)C(O)=O)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O |t:16|
SMILES:[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@](C)(C3CC[C@@]12C)C(O)=O)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O |t:16|

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