2-[4-[2-[(N'-benzylcarbamimidoyl)amino]ethyl]-3-hydroxycyclohexyl]-7,8-dihydroxy-1-[5-hydroxy-4-(hydroxymethyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-4-[3-[4-hydroxy-3-[[4-[2-(1H-pyrrol-2-ylamino)ethyl]-1H-imidazol-5-yl]methyl]phenyl]prop-2-enoyl]-6-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8b-dihydrocyclopenta[b]indole-3a-carboxylic acid

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-[4-[2-[(N'-benzylcarbamimidoyl)amino]ethyl]-3-hydroxycyclohexyl]-7,8-dihydroxy-1-[5-hydroxy-4-(hydroxymethyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-yl]-4-[3-[4-hydroxy-3-[[4-[2-(1H-pyrrol-2-ylamino)ethyl]-1H-imidazol-5-yl]methyl]phenyl]prop-2-enoyl]-6-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8b-dihydrocyclopenta[b]indole-3a-carboxylic acid
• 化学式: C₆₈H₈₀N₈O₁₆
• 分子量: 1265.4
• InChiKey: DIWYAOOTPWNLNV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  92
• 可旋转键数：
  21
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  406
• 氢给体数：
  17
• 氢受体数：
  19