3-[12-[2-[4-[4-[[1-[2-[2-[4-[1-(2,5-Dihydroxypyrrol-1-yl)oxycarbonyloxyethyl]-2-formyl-5-nitrophenoxy]ethyl-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 3-[12-[2-[4-[4-[[1-[2-[2-[4-[1-(2,5-Dihydroxypyrrol-1-yl)oxycarbonyloxyethyl]-2-formyl-5-nitrophenoxy]ethyl-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
• 英文别名: 3-[12-[2-[4-[4-[[1-[2-[2-[4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl]-2-formyl-5-nitrophenoxy]ethyl-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
• 化学式: C54H64BF2N8O15S2+
• 分子量: 1178.1
• InChiKey: OXDAQKMASUUOOE-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  6.45
• 重原子数：
  82
• 可旋转键数：
  29
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  323
• 氢给体数：
  5
• 氢受体数：
  20