3-[40,46-bis(4-aminobutyl)-22,61,73,85-tetra(butan-2-yl)-28-(3-carbamimidamidopropyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,87,90,93-heptacosahydroxy-43-(2-hydroxy-2-iminoethyl)-4,52,70-tris(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-88-(1H-indol-3-ylmethyl)-25,64,67-trimethyl-21,84-dioxo-37,91-di(propan-2-yl)-a,3a,4a,95,96,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,83,86,89,92-nonacosazahexacyclo[47.44.4.413,55.434,76.016,20.079,83]pentahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,86,89,92-heptacosaen-7-yl]propanoic 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: 3-[40,46-bis(4-aminobutyl)-22,61,73,85-tetra(butan-2-yl)-28-(3-carbamimidamidopropyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,87,90,93-heptacosahydroxy-43-(2-hydroxy-2-iminoethyl)-4,52,70-tris(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-88-(1H-indol-3-ylmethyl)-25,64,67-trimethyl-21,84-dioxo-37,91-di(propan-2-yl)-a,3a,4a,95,96,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,83,86,89,92-nonacosazahexacyclo[47.44.4.413,55.434,76.016,20.079,83]pentahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,86,89,92-heptacosaen-7-yl]propanoic acid
• 化学式: C₁₃₁H₂₀₄N₃₆O₃₆S₆
• 分子量: 3051.6
• InChiKey: GKMYQVYOZWLZEC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  209
• 可旋转键数：
  35
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  1360
• 氢给体数：
  40
• 氢受体数：
  73