Neurotoxin c (Laticauda colubrina reduced) | 88813-49-4

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: Neurotoxin c (Laticauda colubrina reduced)
• 英文别名: (2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(3S,6S,9S,12S,18R,23R,26S,29S,32S,35S,41S)-18-[[2-[[(1R,2aR,4S,7S,9aS,10S,12aS,13S,15aS,16S,19S,21aS,22S,25S,27aS,28S,34S,37S,40S,43S,46S,52R,57R,60S,63S,66S,69S,72S,75S,81S,84S,87S,90S,93S,96S,99S)-10,63,72-tris(4-aminobutyl)-2a-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7,12a,96-tris(2-amino-2-oxoethyl)-13,81,90,93-tetrakis(3-amino-3-oxopropyl)-37-[(2S)-butan-2-yl]-19,28,46-tris(3-carbamimidamidopropyl)-15a,43-bis(2-carboxyethyl)-22-(carboxymethyl)-40,66,69-tris[(1R)-1-hydroxyethyl]-9a,34,60,84,87-pentakis(hydroxymethyl)-4,99-bis[(4-hydroxyphenyl)methyl]-25-(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-1a,2,5,8,8a,11,11a,14,14a,17,17a,20,20a,23,26,26a,29,32,32a,35,38,41,44,47,50,59,62,65,68,71,74,80,83,86,89,92,95,98-octatriacontaoxo-4a,5a,54,55-tetrathia-a,3,6,7a,9,10a,12,13a,15,16a,18,19a,21,24,25a,27,30,31a,33,36,39,42,45,48,51,58,61,64,67,70,73,79,82,85,88,91,94,97-octatriacontazapentacyclo[55.49.26.075,79.0121,125.0127,131]dotriacontahectane-52-carbonyl]amino]acetyl]amino]-3,9,32-tris(4-aminobutyl)-35-[(2S)-butan-2-yl]-26-(3-carbamimidamidopropyl)-29-(2-methylpropyl)-2,5,8,11,17,25,28,31,34,37,40-undecaoxo-6-propan-2-yl-20,21-dithia-1,4,7,10,16,24,27,30,33,36,39-undecazatricyclo[39.3.0.012,16]tetratetracontane-23-carbonyl]amino]-10,16-bis(2-carboxyethyl)-7-(carboxymethyl)-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoic acid
• CAS: 88813-49-4
• 化学式: C₂₈₇H₄₅₆N₉₈O₉₅S₈
• 分子量: 7056.0
• InChiKey: BZKOWLGJKWERAC-DALWKFPCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -50.4
• 重原子数：
  488
• 可旋转键数：
  170
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  3400
• 氢给体数：
  110
• 氢受体数：
  117