[(1S,2S,3R,4R,8R,10S,11S,13R,16S)-16-[(2R,3S)-2-[2-[2-[[5-[2-[[4-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-6-[[1-[2-[2-[2-[2-[[4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-5-oxopentan-2-yl]disulfanyl]phenyl]acetyl]oxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-4-acetyloxy-13-(cyclopropanecarbonyloxy)-1,10-dihydroxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 喜树碱
• 英文名称: [(1S,2S,3R,4R,8R,10S,11S,13R,16S)-16-[(2R,3S)-2-[2-[2-[[5-[2-[[4-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-6-[[1-[2-[2-[2-[2-[[4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-5-oxopentan-2-yl]disulfanyl]phenyl]acetyl]oxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-4-acetyloxy-13-(cyclopropanecarbonyloxy)-1,10-dihydroxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate
• 化学式: C₁₁₇H₁₅₃N₁₇O₃₁S₃
• 分子量: 2389.8
• InChiKey: DJYVRIFJDVRYKW-ZRZTYZKGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  168
• 可旋转键数：
  69
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  688
• 氢给体数：
  11
• 氢受体数：
  43