Robustoxin | 91728-12-0

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: Robustoxin
• 英文别名: (1R,1aR,4S,7S,10S,11aS,13S,14aS,16S,17aS,19S,20aS,22R,23aR,27R,30R,32aS,35R,35aS,38S,38aS,41S,44S,47S,53S,56S,59S,62S,65S,68R,71S,77S,80S,83S,86S,89S,92S,95S,98S)-22-amino-11a,13,16,32a,38,41-hexakis(4-aminobutyl)-7,14a,83-tris(2-amino-2-oxoethyl)-65,77,80-tris(3-amino-3-oxopropyl)-44-benzyl-56,98-bis[(2S)-butan-2-yl]-10-(3-carbamimidamidopropyl)-17a-(2-carboxyethyl)-20a-(carboxymethyl)-53,59,62-tris[(1R)-1-hydroxyethyl]-71-(hydroxymethyl)-86,95-bis[(4-hydroxyphenyl)methyl]-4,89-bis(1H-indol-3-ylmethyl)-19,92-dimethyl-47-(2-methylpropyl)-35a-(2-methylsulfanylethyl)-a,3,6,6a,9,9a,12,12a,15,15a,18,18a,21,21a,28,28a,31a,34a,37,37a,40,43,43a,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-hentetracontaoxo-3a,4a,24,25,25a,26a,32,33-octathia-2,5,7a,8,10a,11,13a,14,16a,17,19a,20,22a,29,29a,30a,33a,36,36a,39,42,42a,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-hentetracontazapentacyclo[66.37.22.1430,101.227,123.0138,142]tritetracontahectane-35-carboxylic acid
• CAS: 91728-12-0
• 化学式: C₂₀₆H₃₁₃N₅₉O₅₉S₉
• 分子量: 4849.0
• InChiKey: QFRVAFIKGDBGOZ-ZUSLOBLNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -20.2
• 重原子数：
  333
• 可旋转键数：
  73
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  2180
• 氢给体数：
  67
• 氢受体数：
  76