Toxin beta (Naja nivea reduced) | 9078-28-8

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: Toxin beta (Naja nivea reduced)
• 英文别名: (2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(3R,8R,11S,14S,20S,26S,29S,32S,35S,38S)-3-[[2-[[(1R,2aR,4S,7S,9aS,10S,12aS,13S,15aS,16S,19S,21aS,22S,25S,28S,34S,37S,40S,43S,46S,52R,57R,60S,63S,66S,69S,72S,78S,81S,84S,87S,90S,93S,96S,99S)-7,10,63-tris(4-aminobutyl)-2a-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-9a,96-bis(2-amino-2-oxoethyl)-81,90,93-tris(3-amino-3-oxopropyl)-37,40,66-tris[(2S)-butan-2-yl]-13,19,28,46,78-pentakis(3-carbamimidamidopropyl)-15a,43-bis(2-carboxyethyl)-22-(carboxymethyl)-12a,34,60,69-tetrakis[(1R)-1-hydroxyethyl]-84,87-bis(hydroxymethyl)-4-[(4-hydroxyphenyl)methyl]-25,99-bis(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-1a,2,5,8,8a,11,11a,14,14a,17,17a,20,20a,23,26,26a,29,32,35,38,41,44,47,50,59,62,65,68,71,77,80,83,86,89,92,95,98-heptatriacontaoxo-4a,5a,54,55-tetrathia-a,3,6,7a,9,10a,12,13a,15,16a,18,19a,21,24,25a,27,30,33,36,39,42,45,48,51,58,61,64,67,70,76,79,82,85,88,91,94,97-heptatriacontazatetracyclo[55.49.20.072,76.0121,125]hexacosahectane-52-carbonyl]amino]acetyl]amino]-26,29-bis(4-aminobutyl)-14-[(2S)-butan-2-yl]-35-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2,10,13,16,19,22,25,28,31,34,37-undecaoxo-20,32-di(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]-7,16-bis(4-aminobutyl)-10-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-5-carbamimidamidopentanoic acid
• CAS: 9078-28-8
• 化学式: C₂₈₉H₄₆₉N₉₇O₈₆S₉
• 分子量: 6967.0
• InChiKey: PJCVPFWZDAVZRM-URQYCLCVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -36.2
• 重原子数：
  481
• 可旋转键数：
  131
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  3250
• 氢给体数：
  107
• 氢受体数：
  111