M-芋螺毒素GIIIB

• 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
• 中文名称: M-芋螺毒素GIIIB
• 英文名称: (3S)-3-[[(2S)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino]-4-hydroxy-4-[[(1R,4S,7S,10S,12R,16S,19R,22S,25S,28S,31S,34R,37S,40S,43S,45R,49S,51R,55S,58R,65R,72R)-4,16,31,37-tetrakis(4-aminobutyl)-22,25,40-tris(3-carbamimidamidopropyl)-28-(carboxymethyl)-3,6,9,12,18,21,24,27,30,33,36,39,42,45,51,57,63,71-octadecahydroxy-55-[(1R)-1-hydroxyethyl]-65-[C-hydroxy-N-[(2S)-1-hydroxy-1-iminopropan-2-yl]carbonimidoyl]-7-(2-methylsulfanylethyl)-15,48,54-trioxo-60,61,67,68,74,75-hexathia-2,5,8,14,17,20,23,26,29,32,35,38,41,47,53,56,64,70-octadecazahexacyclo[32.28.7.719,58.010,14.043,47.049,53]hexaheptaconta-2,5,8,17,20,23,26,29,32,35,38,41,56,63,70-pentadecaen-72-yl]imino]butanoic acid
• 化学式: C₁₀₁H₁₇₅N₃₉O₃₀S₇
• 分子量: 2640.2
• InChiKey: LMSUYJUOBAMKKS-NCJWVJNKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -19.5
• 重原子数：
  177
• 可旋转键数：
  51
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.72
• 拓扑面积：
  1340
• 氢给体数：
  42
• 氢受体数：
  46