Ligatoxin A | 84930-56-3

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: Ligatoxin A
• 英文别名: (3S)-3-[[(aS,1R,6aS,7S,9aS,10S,12aR,13S,16S,17aR,19S,22S,25S,28S,31S,34S,37S,40R,43S,46S,49S,55S,58S,61S,64S,67S,70R,73S,76S,79S,82S,88R,91S,94S,97S)-91-(4-aminobutyl)-25,34-bis(2-amino-2-oxoethyl)-28,94,97-tris[(2S)-butan-2-yl]-22,43,61-tris(3-carbamimidamidopropyl)-17a-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-9a,13,16,37,49-pentakis[(1R)-1-hydroxyethyl]-a,6a,10,58,64,76,82-heptakis(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-19,55,73-trimethyl-46,79-bis(2-methylpropyl)-1a,2,4a,7a,8,10a,11,14,17,18a,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-heptatriacontaoxo-67-propan-2-yl-14a,15a,21a,22a,25a,26a-hexathia-2a,3,5a,8a,9,11a,12,15,18,19a,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-heptatriacontazatetracyclo[86.31.4.440,70.03,7]heptacosahectane-12a-carbonyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• CAS: 84930-56-3
• 化学式: C₁₉₄H₃₁₃N₆₃O₆₇S₆
• 分子量: 4792.0
• InChiKey: ZZBMGSQIAPURIG-WHSYBKAUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -22.3
• 重原子数：
  330
• 可旋转键数：
  79
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  2270
• 氢给体数：
  78
• 氢受体数：
  80