Neurotoxin (Centruroides sculpturatus variant 3) | 76415-77-5

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: Neurotoxin (Centruroides sculpturatus variant 3)
• 英文别名: (1R,2aR,4S,5aS,7S,8aS,10S,11aS,13S,16R,17aS,19S,20aS,22R,23aS,25S,29aR,31S,32aS,35aS,37S,38aS,40S,41aR,43S,44aS,46S,47aS,50aS,52S,53aS,55S,56aS,58S,64S,65aS,67S,68aS,73S,74aS,76S,79S,82S,85R,90R,93S,96S)-90-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-8a,44a,50a,79,93-pentakis(4-aminobutyl)-20a,53a,76-tris(2-amino-2-oxoethyl)-56a-(3-amino-3-oxopropyl)-10-benzyl-17a,23a,25,38a,40-pentakis(2-carboxyethyl)-32a-(carboxymethyl)-35a,46,55-tris[(1R)-1-hydroxyethyl]-43,65a,82-tris(hydroxymethyl)-4,58,68a,74a,96-pentakis[(4-hydroxyphenyl)methyl]-19-(1H-indol-3-ylmethyl)-7,13,47a-trimethyl-5a,11a,31,67-tetrakis(2-methylpropyl)-a,2,3a,5,6a,8,9a,11,12a,14,15a,17,18a,20,21a,23,24a,26,27a,29,30a,32,33a,36a,38,39a,41,42a,44,45a,47,48a,51a,53,54a,56,57a,59,60a,63a,65,66a,68,69a,72a,74,75a,77,80,83,91,94,97-tripentacontaoxo-78a,79a,82a,83a,86a,87,87a,88-octathia-1a,3,4a,6,7a,9,10a,12,13a,15,16a,18,19a,21,22a,24,25a,27,28a,30,31a,33,34a,37a,39,40a,42,43a,45,46a,48,49a,52a,54,55a,57,58a,60,61a,64a,66,67a,69,70a,73a,75,76a,78,81,84,92,95,98-tripentacontazaoctacyclo[100.74.4.416,129.422,141.033,37.048,52.060,64.069,73]octaoctacontahectane-85-carboxylic acid
• CAS: 76415-77-5
• 化学式: C₃₀₇H₄₅₆N₇₈O₉₉S₈
• 分子量: 7080.0
• InChiKey: NNYBGFZDFZNFMC-RPLNTHKNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -37.8
• 重原子数：
  492
• 可旋转键数：
  163
• 环数：
  17.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  3050
• 氢给体数：
  96
• 氢受体数：
  116