Name: Alisol C 23-acetate
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212661318
Cas No:26575-93-9
常用名:Alisol C 23-acetate
别名:泽泻醇 C-23-醋酸酯, Alisol C monoacetate
IUPAC:(1S,3R)-3-[(3aR,3bS,5aR,9aS,9bS,10S)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-2,7-dioxo-2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl acetate
IUPAC:(1S,3R)-3-[(3aR,3bS,5aR,9aS,9bS,10S)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-2,7-dioxo-2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl acetate
InChI key:KOOCQNIPRJEMDH-QSKXMHMESA-N

分子式:C32H48O6
分子量:528.73
氢键供体数 (HBD):1
氢键受体数 (HBA):5
LogP:4.6816387
SMILES:[H][C@@]1(OC1(C)C)[C@H](C[C@@H](C)C1=C2C[C@H](O)[C@@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@]3(C)[C@@]2(C)CC1=O)OC(C)=O |c:11|
SMILES:[H][C@@]1(OC1(C)C)[C@H](C[C@@H](C)C1=C2C[C@H](O)[C@@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@]3(C)[C@@]2(C)CC1=O)OC(C)=O |c:11|

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