Name: 4-Acetylsimvastatin
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT212666789
Cas No:145576-25-6
常用名:4-Acetylsimvastatin
IUPAC:(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-(acetyloxy)-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
IUPAC:(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-(acetyloxy)-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
InChI key:OHVWRJDVJRNCPE-BIKFJBPRSA-N

分子式:C27H40O6
分子量:460.611
氢键供体数 (HBD):0
氢键受体数 (HBA):3
LogP:4.899327
SMILES:[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@H](CC(=O)O1)OC(C)=O)OC(=O)C(C)(C)CC |c:6,9|
SMILES:[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@H](CC(=O)O1)OC(C)=O)OC(=O)C(C)(C)CC |c:6,9|

4-Acetylsimvastatin is acetylated simvastatin. Simvastatin is a competitive inhibitor of HMG-CoA reductase (Ki: 0.2 nM).

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