(4aS,6aS,6bR,10S,12aR)-methyl 10-acetoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: (4aS,6aS,6bR,10S,12aR)-methyl 10-acetoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
• 英文别名: methyl 3β-acetyloleate；methyl 3-acetyloleanolate；methyl 3-O-acetyl-oleanolate；methyl 3-O-β-acetyl-oleanolate；3β-acetoxyoleanolic acid methyl ester；3β-acetoxy-olean-12-en-28-oic acid methyl ester；(3β) methyl 3-acetoxy-olean-11-en-28-oate；methyl 3β-acetoxyolean-12-en-28-oate；oleanolic acid acetate methyl ester；acetyloleanolic acid methyl ester；methyl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-acetoxy-2,2,6a,6b,9,9,12a- heptamethyl- 1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylate；3β-acetyloleanolic acid methyl ester；methyl-3-acetoxy-olean-11-en-28- oate；methyl 3β-acetyloleanolate；3-O-acetyl methyl oleanolate；3β-Acetoxy-olean-12-en-28-saeure-methylester; O-Acetyl-oleanolsaeure-methylester；3β-acetoxy-oleanen-(12)-oic acid-(28)-methyl ester；3β-Acetoxy-oleanen-(12)-saeure-(28)-methylester；Acetyloleanolsaeure-methylester；Methyl oleanolate acetate；methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• 化学式: C₃₃H₅₂O₄
• 分子量: 512.773
• InChiKey: VTZCFEUQVQTSSV-LVNUYWAMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.4
• 重原子数：
  37
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4