Purothionin | 9009-72-7

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: Purothionin
• 英文别名: (2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(1R,2aR,4S,5aS,7R,10S,11aS,13S,16S,19S,25S,28S,31R,36R,39R,42S,45S,48S,51S,57S,60S,63R,66S,69S,72S,75R,78S,81S,84S,90S,93S,96S,99S)-10,96-bis(4-aminobutyl)-60,69-bis(2-amino-2-oxoethyl)-93-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-4,42,57,78,84-pentakis(3-carbamimidamidopropyl)-36-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-48-[(1R)-1-hydroxyethyl]-16,19,28,45-tetrakis(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-5a,81,90-trimethyl-25,51,72,99-tetrakis(2-methylpropyl)-a,2,3a,5,6a,8,9a,11,12a,14,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-hexatriacontaoxo-11a-propan-2-yl-15a,16a,19a,20a,23a,24a,33,34-octathia-1a,3,4a,6,7a,9,10a,12,13a,15,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-hexatriacontazatetracyclo[61.50.4.47,39.475,102]pentacosahectane-31-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoic acid
• CAS: 9009-72-7；58239-09-1
• 化学式: C₁₉₈H₃₃₂N₆₈O₅₆S₈
• 分子量: 4818.0
• InChiKey: OGSCLMKEQJDPEL-QHSSBNOCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -18.3
• 重原子数：
  330
• 可旋转键数：
  88
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  2240
• 氢给体数：
  74
• 氢受体数：
  75