Toxin d (Naja melanoleuca reduced) | 37239-94-4

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: Toxin d (Naja melanoleuca reduced)
• 英文别名: (4S)-5-[[(1R,2aS,4S,5aR,7S,10S,12aS,13S,15aS,16S,18aS,19S,22S,24aS,25S,28S,34S,37S,40S,43S,46S,52R,57R,60S,63S,66S,69S,72S,78S,84S,87S,90S,93S,96S,99S)-52-[[2-[[(3R,8R,11S,14S,17S,20S,26S,29S,32S,35S,38S)-8-[[(4R,7S,10S,13S,16S,19R)-4-[[(2S)-4-amino-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-7-(3-carbamimidamidopropyl)-10-(carboxymethyl)-13,16-bis[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]carbamoyl]-17,26,29-tris(4-aminobutyl)-11-(2-amino-2-oxoethyl)-14-[(2S)-butan-2-yl]-35-(hydroxymethyl)-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]hentetracontan-3-yl]amino]-2-oxoethyl]carbamoyl]-7,10,63-tris(4-aminobutyl)-12a,99-bis(2-amino-2-oxoethyl)-13,84,93,96-tetrakis(3-amino-3-oxopropyl)-37,40-bis[(2S)-butan-2-yl]-28,46-bis(3-carbamimidamidopropyl)-18a,43-bis(2-carboxyethyl)-22-(carboxymethyl)-15a,34,60,66,69-pentakis[(1R)-1-hydroxyethyl]-19,87,90-tris(hydroxymethyl)-4-[(4-hydroxyphenyl)methyl]-2a,25-bis(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-1a,2,4a,5,8,11,11a,14,14a,17,17a,20,20a,23,23a,26,29,29a,32,35,38,41,44,47,50,59,62,65,68,71,77,83,86,89,92,95,98-heptatriacontaoxo-7a,8a,54,55-tetrathia-a,3,3a,6,9,10a,12,13a,15,16a,18,19a,21,22a,24,27,28a,30,33,36,39,42,45,48,51,58,61,64,67,70,76,82,85,88,91,94,97-heptatriacontazapentacyclo[55.52.20.072,76.078,82.0124,128]nonacosahectan-5a-yl]amino]-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
• CAS: 37239-94-4
• 化学式: C₂₇₆H₄₄₀N₉₀O₉₃S₉
• 分子量: 6796.0
• InChiKey: AEXGIFHGHADIAQ-SPWCHODPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -44.3
• 重原子数：
  468
• 可旋转键数：
  119
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  3230
• 氢给体数：
  102
• 氢受体数：
  114