Neurotoxin OS 3 (Orthochirus scrobiculosus reduced) | 92480-98-3

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: Neurotoxin OS 3 (Orthochirus scrobiculosus reduced)
• 英文别名: (3S)-4-[[2-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1R,2aS,4S,5aS,7R,8aS,10S,11aR,13S,14aS,16S,17aS,20aS,22S,25S,26aS,28S,29aS,31S,32aS,37S,38aS,40S,41aS,43S,44aR,46S,47aS,50aS,52S,53aS,55S,58R,59aS,63R,65aS,66S,68aS,69S,72S,75R,78S,84S,90S,99R)-10,14a,55-tris(4-aminobutyl)-20a-(2-amino-2-oxoethyl)-32a-(3-amino-3-oxopropyl)-47a,78-dibenzyl-40,50a-bis[(2S)-butan-2-yl]-28,59a-bis(3-carbamimidamidopropyl)-17a,52-bis(2-carboxyethyl)-58-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2a,13,25,46-tetrakis(carboxymethyl)-5a,29a,65a-tris[(1R)-1-hydroxyethyl]-38a,41a,90-tris(hydroxymethyl)-69-[(4-hydroxyphenyl)methyl]-72-(1H-imidazol-5-ylmethyl)-4-(1H-indol-3-ylmethyl)-26a,68a-dimethyl-8a,16,53a-tris(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,47,48a,50,51a,53,54a,56,57a,60a,63a,64,66a,67,69a,70,73,76,79,85,88,91,94,97-tripentacontaoxo-31,37,43,66-tetra(propan-2-yl)-60,61,72a,73a,76a,77a,80a,81a-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,48,49a,51,52a,54,55a,57,58a,61a,64a,65,67a,68,70a,71,74,77,80,86,89,92,95,98-tripentacontazahexacyclo[97.71.4.47,111.475,144.018,22.080,84]dooctacontahectan-63-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid
• CAS: 92480-98-3
• 化学式: C₃₀₁H₄₅₆N₉₀O₉₄S₈
• 分子量: 7096.0
• InChiKey: XFXWGDISSCOUPD-HBNVHULSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -27.4
• 重原子数：
  493
• 可旋转键数：
  162
• 环数：
  17.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  3120
• 氢给体数：
  100
• 氢受体数：
  112