6-(2-Aminooxyethyl)-9-(2-aminooxy-1-hydroxyethyl)-12-[1-(4-bromophenyl)ethyl]-16-hydroxy-25-[[3-hydroxy-1-[[3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-3-[[3-hydroxy-2-[[4-hydroxy-6-methyl-3-[(2-methyl-3-phenylpropanoyl)amino]-8-phenylocta-5,7-dienoyl]amino]propanoyl]amino]-4,7,10,13,17,23-hexaoxo-28-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,5,8,11,14,18,24,28-octazabicyclo[25.2.1]triacontane-19-carboxylic acid

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: 6-(2-Aminooxyethyl)-9-(2-aminooxy-1-hydroxyethyl)-12-[1-(4-bromophenyl)ethyl]-16-hydroxy-25-[[3-hydroxy-1-[[3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-3-[[3-hydroxy-2-[[4-hydroxy-6-methyl-3-[(2-methyl-3-phenylpropanoyl)amino]-8-phenylocta-5,7-dienoyl]amino]propanoyl]amino]-4,7,10,13,17,23-hexaoxo-28-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,5,8,11,14,18,24,28-octazabicyclo[25.2.1]triacontane-19-carboxylic acid
• 英文别名: 6-(2-aminooxyethyl)-9-(2-aminooxy-1-hydroxyethyl)-12-[1-(4-bromophenyl)ethyl]-16-hydroxy-25-[[3-hydroxy-1-[[3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-3-[[3-hydroxy-2-[[4-hydroxy-6-methyl-3-[(2-methyl-3-phenylpropanoyl)amino]-8-phenylocta-5,7-dienoyl]amino]propanoyl]amino]-4,7,10,13,17,23-hexaoxo-28-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,5,8,11,14,18,24,28-octazabicyclo[25.2.1]triacontane-19-carboxylic acid
• 化学式: C₇₈H₁₁₃BrN₁₆O₂₇
• 分子量: 1786.7
• InChiKey: RXHLTLZXFOHADP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -6.5
• 重原子数：
  122
• 可旋转键数：
  32
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  675
• 氢给体数：
  25
• 氢受体数：
  31