4-[[(1R,3aR,5aS,5bS,7aR,9S,11aR,11bS,13aS,13bS)-3a-[(4-hydroxy-2,2-dimethyl-4-oxo-butanoyl)oxymethyl]-1-isopropenyl-8,8,11a-trimethyl-1,2,3,4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxo-butanoic acid

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 4-[[(1R,3aR,5aS,5bS,7aR,9S,11aR,11bS,13aS,13bS)-3a-[(4-hydroxy-2,2-dimethyl-4-oxo-butanoyl)oxymethyl]-1-isopropenyl-8,8,11a-trimethyl-1,2,3,4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxo-butanoic acid
• 英文别名: 4-[[(1R,3aR,5aS,5bS,7aR,9S,11aR,11bS,13aS,13bS)-3a-[(3-carboxy-2,2-dimethylpropanoyl)oxymethyl]-8,8,11a-trimethyl-1-prop-1-en-2-yl-1,2,3,4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• 化学式: C₄₀H₆₂O₈
• 分子量: 670.9
• InChiKey: FDBBBAMRSMZUEG-BPHQWLBDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.4
• 重原子数：
  48
• 可旋转键数：
  12
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  127
• 氢给体数：
  2
• 氢受体数：
  8