Name: Saponin 2
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT212524442
Cas No:124853-92-5
常用名:Saponin 2
IUPAC:(2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8aR,9R,11S,12aS,14bR)-11-carboxy-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
IUPAC:(2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8aR,9R,11S,12aS,14bR)-11-carboxy-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
InChI key:KBUDSKUKPVHZKZ-IHQJZQLWSA-N

分子式:C48H76O19
分子量:957.117
氢键供体数 (HBD):11
氢键受体数 (HBA):19
LogP:1.419
SMILES:[H][C@@]12C[C@@](C)(C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)=O)C(C)(C)C3CC[C@@]12C)C(O)=O |t:16|
SMILES:[H][C@@]12C[C@@](C)(C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)=O)C(C)(C)C3CC[C@@]12C)C(O)=O |t:16|

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