Cardiotoxin VII1 (Naja melanoleuca) | 67995-47-5

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: Cardiotoxin VII1 (Naja melanoleuca)
• 英文别名: (4S)-5-[[(1R,6R,6aS,9aS,12S,15S,15aS,18S,18aS,21S,21aS,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,60R,65R,68S,71S,74S,77S,83S,86S,89S,92S,95S,98S)-15,15a,36,71,95-pentakis(4-aminobutyl)-18a,68-bis(2-amino-2-oxoethyl)-54-(3-amino-3-oxopropyl)-6-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(3R,8R,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-17,35-bis(4-aminobutyl)-8-[[(4R,7S,10S,13S,16S,19R)-4-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-16-(2-amino-2-oxoethyl)-7-(3-carbamimidamidopropyl)-10-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]carbamoyl]-29,32-bis(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-23,26-bis(2-methylpropyl)-2,10,13,16,19,22,25,28,31,34,37-undecaoxo-11,20-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]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-27,86-bis[(2S)-butan-2-yl]-12-(3-carbamimidamidopropyl)-30,98-bis[(1R)-1-hydroxyethyl]-33,39-bis(hydroxymethyl)-48,57-bis[(4-hydroxyphenyl)methyl]-92-(1H-imidazol-5-ylmethyl)-9a,89-dimethyl-21a,74-bis(2-methylpropyl)-45,51-bis(2-methylsulfanylethyl)-1a,7a,8,10a,11,13a,14,16a,17,19a,20,22a,26,29,32,35,38,41,44,47,50,53,56,59,66,69,72,75,78,84,87,90,93,96,99-pentatriacontaoxo-18,42,77-tri(propan-2-yl)-3,4,62,63-tetrathia-a,2a,7,8a,10,11a,13,14a,16,17a,19,20a,23a,25,28,31,34,37,40,43,46,49,52,55,58,67,70,73,76,79,85,88,91,94,97-pentatriacontazapentacyclo[58.40.23.021,25.079,83.0102,106]tricosahectan-65-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid
• CAS: 67995-47-5
• 化学式: C₂₈₇H₄₇₀N₈₀O₈₂S₁₀
• 分子量: 6674.0
• InChiKey: UIKREIZSDBPKRR-WGRZLZKZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -19.3
• 重原子数：
  459
• 可旋转键数：
  116
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  2860
• 氢给体数：
  89
• 氢受体数：
  103