Name: Kakisaponin A
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212525445
Cas No:1003864-78-5
常用名:Kakisaponin A
IUPAC:(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,4aS,6aS,6bR,9S,10R,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
IUPAC:(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,4aS,6aS,6bR,9S,10R,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
InChI key:LARPFJIXBULVPK-JKHQPRKUSA-N

分子式:C36H58O10
分子量:650.85
氢键供体数 (HBD):7
氢键受体数 (HBA):9
LogP:1.796
SMILES:[H][C@]12C3=CCC4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@]1(CC[C@@H](C)[C@@]2(C)O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |t:2|
SMILES:[H][C@]12C3=CCC4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@]1(CC[C@@H](C)[C@@]2(C)O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |t:2|

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