玛格斑蝎毒素

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 中文名称: 玛格斑蝎毒素
• 英文名称: (2S)-2-[[(2S)-1-[(2S)-2-[[(aS,1R,3aS,4S,10S,16S,19R,22S,25S,28S,34S,37S,40R,45R,48S,51S,57S,60S,63S,69S,72S,75S,78S,85R,88S,91R,94S)-40-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-25,48,78,88,94-pentakis(4-aminobutyl)-a-(2-amino-2-oxoethyl)-22,63,72-tris(3-amino-3-oxopropyl)-69-benzyl-37-[(1R)-1-hydroxyethyl]-34,60-bis(hydroxymethyl)-51,57,75-trimethyl-16-(2-methylpropyl)-3a-(2-methylsulfanylethyl)-2a,3,5a,9,15,18,21,24,27,33,36,39,47,50,53,56,59,62,65,68,71,74,77,80,87,90,93,96,99-nonacosaoxo-7a,8a,42,43,82,83-hexathia-1a,2,4a,8,14,17,20,23,26,32,35,38,46,49,52,55,58,61,64,67,70,73,76,79,86,89,92,95,98-nonacosazahexacyclo[43.35.25.419,91.04,8.010,14.028,32]nonahectane-85-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid
• 化学式: C₁₇₈H₂₈₆N₅₂O₅₀S₇
• 分子量: 4179.0
• InChiKey: OVJBOPBBHWOWJI-FYNXUGHNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -14.9
• 重原子数：
  287
• 可旋转键数：
  75
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  1810
• 氢给体数：
  53
• 氢受体数：
  65