3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-24,45-bis(carboxymethyl)-36-[3-(diaminomethylideneamino)propyl]-48-(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-12-yl]propanoic acid

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-24,45-bis(carboxymethyl)-36-[3-(diaminomethylideneamino)propyl]-48-(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-12-yl]propanoic acid
• 化学式: C₇₁H₁₀₃N₂₃O₂₅S₄
• 分子量: 1807.0
• InChiKey: KJQOYUHYAZGPIZ-PIJHVLQJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -10.6
• 重原子数：
  123
• 可旋转键数：
  24
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  875
• 氢给体数：
  25
• 氢受体数：
  32