Name: Dehydropachymic acid
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212661046
Cas No:77012-31-8?;77012-31-8
常用名:Dehydropachymic acid
别名:去氢茯苓酸
IUPAC:(2R)-2-[(1R,2R,3aR,5aR,7S,9aS,11aR)-7-(acetyloxy)-2-hydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid
IUPAC:(2R)-2-[(1R,2R,3aR,5aR,7S,9aS,11aR)-7-(acetyloxy)-2-hydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid
InChI key:RWIALJIVPUCERT-DRCQUEPLSA-N

分子式:C33H50O5
分子量:526.758
氢键供体数 (HBD):2
氢键受体数 (HBA):4
LogP:5.7577896
SMILES:[H][C@@]12CC=C3C(=CC[C@]4(C)[C@@H]([C@@H](CCC(=C)C(C)C)C(O)=O)[C@H](O)C[C@@]34C)[C@@]1(C)CC[C@H](OC(C)=O)C2(C)C |c:3,5|
SMILES:[H][C@@]12CC=C3C(=CC[C@]4(C)[C@@H]([C@@H](CCC(=C)C(C)C)C(O)=O)[C@H](O)C[C@@]34C)[C@@]1(C)CC[C@H](OC(C)=O)C2(C)C |c:3,5|

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