3-[4-[2-[4-[2-[[1-[[2-[[1-[2-[2-[4-[1-(2,5-Dihydroxypyrrol-1-yl)oxycarbonyloxyethyl]-2-methoxy-5-nitrophenoxy]ethyl-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethoxy]phenyl]ethenyl]-2,2-difluoro-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-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-[4-[2-[4-[2-[[1-[[2-[[1-[2-[2-[4-[1-(2,5-Dihydroxypyrrol-1-yl)oxycarbonyloxyethyl]-2-methoxy-5-nitrophenoxy]ethyl-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethoxy]phenyl]ethenyl]-2,2-difluoro-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium
• 英文别名: 3-[4-[2-[4-[2-[[1-[[2-[[1-[2-[2-[4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl]-2-methoxy-5-nitrophenoxy]ethyl-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethoxy]phenyl]ethenyl]-2,2-difluoro-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium
• 化学式: C62H82BF2N11O20S3+2
• 分子量: 1446.4
• InChiKey: VRBHAZFSEJBWFY-UHFFFAOYSA-P

计算性质

• 辛醇/水分配系数(LogP)：
  3.69
• 重原子数：
  99
• 可旋转键数：
  37
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  436
• 氢给体数：
  8
• 氢受体数：
  25