2-[17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[3-(1H-imidazol-4-yl)-1-[[3-methyl-1-[[4-methyl-1-oxo-1-[[4-[[[4-[[7,10,13-tris(carboxymethyl)-7,13-dimethyl-7,13,15-triazoniatricyclo[8.4.1.05,15]pentadeca-1(15),2,4-trien-8-yl]methyl]phenyl]carbamothioylamino]methyl]phenyl]methylamino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-3-[[3-(1H-imidazol-4-yl)-2-[[3-phenyl-2-[[4-[[3,6,9-tris(carboxymethyl)-3,6,9,15-tetramethyl-3,6,9,15-tetrazoniabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-4-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]propanoyl]amino]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid

• 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: 2-[17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[3-(1H-imidazol-4-yl)-1-[[3-methyl-1-[[4-methyl-1-oxo-1-[[4-[[[4-[[7,10,13-tris(carboxymethyl)-7,13-dimethyl-7,13,15-triazoniatricyclo[8.4.1.05,15]pentadeca-1(15),2,4-trien-8-yl]methyl]phenyl]carbamothioylamino]methyl]phenyl]methylamino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-3-[[3-(1H-imidazol-4-yl)-2-[[3-phenyl-2-[[4-[[3,6,9-tris(carboxymethyl)-3,6,9,15-tetramethyl-3,6,9,15-tetrazoniabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-4-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]propanoyl]amino]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid
• 化学式: C128H172ClN26O27S4+7
• 分子量: 2670.6
• InChiKey: KFBCROQYCZFLAZ-UHFFFAOYSA-U

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  186
• 可旋转键数：
  50
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  841
• 氢给体数：
  25
• 氢受体数：
  33