Neurotoxin III (Naja mossambica mossambica) 62 | 82600-21-3

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: Neurotoxin III (Naja mossambica mossambica) 62
• 英文别名: (2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(3R,8R,11S,14S,17S,20S,26S,29S,32S,35S,38S)-3-[[2-[[(1R,2aS,4S,5aR,7S,10S,12aS,13S,15aS,16S,18aS,19S,21aS,22S,24aS,25S,27aS,28S,34S,37S,40S,43S,46S,52R,57R,60S,63S,66S,69S,72S,78S,84S,87S,90S,93S,96S,99S)-5a-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-7,10,37-tris(4-aminobutyl)-12a,99-bis(2-amino-2-oxoethyl)-84,96-bis(3-amino-3-oxopropyl)-13,19,24a,28,46,60-hexakis(3-carbamimidamidopropyl)-18a,43-bis(2-carboxyethyl)-22-(carboxymethyl)-15a,40,63,66,69-pentakis[(1R)-1-hydroxyethyl]-27a,90-bis(hydroxymethyl)-4,34-bis[(4-hydroxyphenyl)methyl]-2a,25-bis(1H-imidazol-5-ylmethyl)-16,21a-bis(1H-indol-3-ylmethyl)-87-methyl-93-(2-methylsulfanylethyl)-1a,2,4a,5,8,11,11a,14,14a,17,17a,20,20a,23,23a,26,26a,29,29a,32,35,38,41,44,47,50,59,62,65,68,71,77,83,86,89,92,95,98-octatriacontaoxo-7a,8a,54,55-tetrathia-a,3,3a,6,9,10a,12,13a,15,16a,18,19a,21,22a,24,25a,27,28a,30,33,36,39,42,45,48,51,58,61,64,67,70,76,82,85,88,91,94,97-octatriacontazatetracyclo[55.52.20.072,76.078,82]nonacosahectane-52-carbonyl]amino]acetyl]amino]-26,29-bis(4-aminobutyl)-17-(3-amino-3-oxopropyl)-20-[(2S)-butan-2-yl]-35-[(1R)-1-hydroxyethyl]-11-(1H-imidazol-5-ylmethyl)-14-(2-methylpropyl)-2,10,13,16,19,22,25,28,31,34,37-undecaoxo-32-propan-2-yl-5,6-dithia-1,9,12,15,18,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-8-carbonyl]amino]-7-(2-amino-2-oxoethyl)-10-(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-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: 82600-21-3
• 化学式: C₂₉₆H₄₆₂N₁₀₂O₉₂S₉
• 分子量: 7210.0
• InChiKey: IGCYAQHHQDSJPO-WHVIDKPESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -42
• 重原子数：
  499
• 可旋转键数：
  130
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  3440
• 氢给体数：
  113
• 氢受体数：
  116