33-Benzyl-14-[1-(4-bromophenyl)ethyl]-17-(1,2-dihydroxy-2-iminoethyl)-3,9,10,13,16,19,22,25,28,32,35,38,41-tridecahydroxy-39-(1-hydroxyethyl)-20-(2-hydroxy-2-iminoethyl)-26,36-bis(hydroxymethyl)-30-(1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl)-44-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecazatricyclo[21.18.6.143,46]octatetraconta-2,8,12,15,18,21,24,27,31,34,37,40,43(48)-tridecaene-7-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: 33-Benzyl-14-[1-(4-bromophenyl)ethyl]-17-(1,2-dihydroxy-2-iminoethyl)-3,9,10,13,16,19,22,25,28,32,35,38,41-tridecahydroxy-39-(1-hydroxyethyl)-20-(2-hydroxy-2-iminoethyl)-26,36-bis(hydroxymethyl)-30-(1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl)-44-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecazatricyclo[21.18.6.143,46]octatetraconta-2,8,12,15,18,21,24,27,31,34,37,40,43(48)-tridecaene-7-carboxylic acid
• 英文别名: 33-benzyl-14-[1-(4-bromophenyl)ethyl]-17-(1,2-dihydroxy-2-iminoethyl)-3,9,10,13,16,19,22,25,28,32,35,38,41-tridecahydroxy-39-(1-hydroxyethyl)-20-(2-hydroxy-2-iminoethyl)-26,36-bis(hydroxymethyl)-30-(1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl)-44-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecazatricyclo[21.18.6.143,46]octatetraconta-2,8,12,15,18,21,24,27,31,34,37,40,43(48)-tridecaene-7-carboxylic acid
• 化学式: C₇₆H₁₀₁BrN₁₆O₂₇
• 分子量: 1750.6
• InChiKey: CJQIIGYPZHBSJE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  120
• 可旋转键数：
  18
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  735
• 氢给体数：
  27
• 氢受体数：
  43