(2S)-2-[[5-[1-[3-[[(1S)-1-carboxy-3-hydroxy-3-oxo-propyl]carbamoyl]-5-chloro-4-hydroxy-phenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxy-benzoyl]amino]butanedioic 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: (2S)-2-[[5-[1-[3-[[(1S)-1-carboxy-3-hydroxy-3-oxo-propyl]carbamoyl]-5-chloro-4-hydroxy-phenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxy-benzoyl]amino]butanedioic acid
• 英文别名: (2S)-2-[[3-chloro-5-[1-[3-chloro-5-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-4-hydroxyphenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoyl]amino]butanedioic acid
• 化学式: C₅₃H₇₀Cl₂N₂O₁₂
• 分子量: 998.0
• InChiKey: PHKHNFRWBACUFW-BIEZCGBSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.3
• 重原子数：
  69
• 可旋转键数：
  20
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  248
• 氢给体数：
  8
• 氢受体数：
  12