Buthus occitanus tunetanus neurotoxin III | 87139-23-9

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: Buthus occitanus tunetanus neurotoxin III
• 英文别名: (3S)-4-[[2-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R,2aS,4S,5aR,7R,8aS,10S,11aS,13S,14aS,16S,17aS,22S,23aS,25S,26aS,28S,31S,32aS,34S,35aR,37S,38aS,40S,41aS,44aS,47aS,49S,53aS,55S,56aS,58R,62aS,63R,65aS,66S,69S,72S,75R,81S,84S,87S,90S,93R,96S,99S)-11a,13,17a,40-tetrakis(4-aminobutyl)-62a,84,96-tris(2-amino-2-oxoethyl)-38a-(3-amino-3-oxopropyl)-72-benzyl-34,55,81-tris(3-carbamimidamidopropyl)-2a,23a,99-tris(2-carboxyethyl)-25-(carboxymethyl)-58-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamoyl]-8a,37,66-tris[(1R)-1-hydroxyethyl]-26a,47a-bis(hydroxymethyl)-4,10,32a,56a,69,90-hexakis[(4-hydroxyphenyl)methyl]-28-(1H-imidazol-5-ylmethyl)-41a-(1H-indol-3-ylmethyl)-44a,65a,87-trimethyl-14a-(2-methylpropyl)-a,2,3a,5,6a,8,9a,11,12a,14,15a,17,18a,21a,23,24a,26,27a,29,30a,32,33a,35,36a,38,39a,41,42a,44,45a,48a,50,53,54a,56,57a,60a,63a,64,66a,67,70,73,76,79,82,85,88,91,94,97-henpentacontaoxo-16,31-di(propan-2-yl)-60,61,69a,70a,73a,74a,77a,78a-octathia-1a,3,4a,6,7a,9,10a,12,13a,15,16a,18,19a,22a,24,25a,27,28a,30,31a,33,34a,36,37a,39,40a,42,43a,45,46a,49a,51,54,55a,57,58a,61a,64a,65,67a,68,71,74,77,80,83,86,89,92,95,98-henpentacontazaheptacyclo[91.74.4.47,105.475,135.018,22.045,49.0149,153]nonaheptacontahectan-63-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
• CAS: 87139-23-9
• 化学式: C₃₁₁H₄₅₇N₉₁O₉₆S₈
• 分子量: 7263.0
• InChiKey: UGEKKPVOBVCDFZ-MKKKCGRHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -35.2
• 重原子数：
  506
• 可旋转键数：
  247
• 环数：
  18.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  3260
• 氢给体数：
  106
• 氢受体数：
  115