Name: Bardoxolone
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT212650666
Cas No:218600-44-3
常用名:Bardoxolone
别名:齐墩果烷三萜化合物, RTA 401, CDDO
IUPAC:(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylic acid
IUPAC:(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylic acid
InChI key:TXGZJQLMVSIZEI-UQMAOPSPSA-N

分子式:C31H41NO4
分子量:491.672
氢键供体数 (HBD):1
氢键受体数 (HBA):5
LogP:6.4045377
SMILES:CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]31C)C(O)=O |t:17,21|
SMILES:CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]31C)C(O)=O |t:17,21|

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