Erabutoxin A | 11094-61-4

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: Erabutoxin A
• 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,24aS,25S,28S,34S,37S,40S,43S,46S,52R,57R,60S,63S,66S,69S,72S,75S,81S,84S,87S,90S,93S,96S,99S)-10,63-bis(4-aminobutyl)-2a-[[(2S,3S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-7,96-bis(2-amino-2-oxoethyl)-13,72,81,93-tetrakis(3-amino-3-oxopropyl)-25,99-dibenzyl-37,40-bis[(2S)-butan-2-yl]-28,46-bis(3-carbamimidamidopropyl)-12a,43-bis(2-carboxyethyl)-22-(carboxymethyl)-34,60,66,69-tetrakis[(1R)-1-hydroxyethyl]-9a,15a,19,21a,84,87-hexakis(hydroxymethyl)-4-[(4-hydroxyphenyl)methyl]-90-(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-1a,2,5,8,8a,11,11a,14,14a,17,17a,20,20a,23,23a,26,29,29a,32,35,38,41,44,47,50,59,62,65,68,71,74,80,83,86,89,92,95,98-octatriacontaoxo-4a,5a,54,55-tetrathia-a,3,6,7a,9,10a,12,13a,15,16a,18,19a,21,22a,24,27,28a,30,33,36,39,42,45,48,51,58,61,64,67,70,73,79,82,85,88,91,94,97-octatriacontazatetracyclo[55.49.23.075,79.0124,128]nonacosahectane-52-carbonyl]amino]acetyl]amino]-3,32-bis(4-aminobutyl)-35-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-26-(hydroxymethyl)-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)-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoic acid
• CAS: 11094-61-4
• 化学式: C₂₈₄H₄₄₂N₈₆O₉₅S₈
• 分子量: 6838.0
• InChiKey: SRWAKURFIXSMSY-YIPRCOCFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -36.4
• 重原子数：
  473
• 可旋转键数：
  154
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  3150
• 氢给体数：
  101
• 氢受体数：
  112