Neurotoxin B IV (Cerebratulus lacteus) | 79586-21-3

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: Neurotoxin B IV (Cerebratulus lacteus)
• 英文别名: (2S)-2-[[(2S)-2-[[(2S)-2-[[(1R,2aR,4S,5aS,7S,8aS,10S,11aS,13S,16S,18aR,19S,21aS,22R,25S,27aS,28S,31R,34S,40S,43S,46S,52S,55S,61S,64R,67S,70S,73S,76R,79S,82S,85S,88S,91S,94S,97R)-7,10,21a,27a,40,52,61,88-octakis(4-aminobutyl)-8a,11a,91,94-tetrakis(2-amino-2-oxoethyl)-34,85-bis(3-amino-3-oxopropyl)-2a-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-25,79,82-tris[(2S)-butan-2-yl]-4,28,55-tris(3-carbamimidamidopropyl)-5a-(2-carboxyethyl)-16-(carboxymethyl)-13-[(4-hydroxyphenyl)methyl]-73-(1H-imidazol-5-ylmethyl)-43-(1H-indol-3-ylmethyl)-46,67,70-trimethyl-19-(2-methylpropyl)-2,3a,5,6a,8,9a,11,12a,14,17,20,20a,23,23a,26,26a,29,29a,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-tetracontaoxo-a,15a,16a,31a,32a,35a,36a,99-octathia-3,4a,6,7a,9,10a,12,13a,15,18,19a,21,22a,24,25a,27,28a,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96-tetracontazatetracyclo[95.16.16.422,76.431,64]heptatriacontahectane-18a-carbonyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]pentanedioic acid
• CAS: 79586-21-3
• 化学式: C₂₅₈H₄₁₂N₈₄O₇₂S₈
• 分子量: 6099.0
• InChiKey: FVEFTWWOUJQUIB-ODBSTCPQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -32.2
• 重原子数：
  422
• 可旋转键数：
  166
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  2790
• 氢给体数：
  90
• 氢受体数：
  95