(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[[(2S)-1-[(1R,4S,5aS,7S,10S,11aS,13S,17aS,19R,20aS,22S,23aS,25S,26aS,28S,34S,40S,43S,46R,51R,54R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90S,93R,96S,99S)-51-[[(2S,3R)-2-[[(2S,3R)-2-amino-1,3-dihydroxybutylidene]amino]-1,3-dihydroxybutylidene]amino]-84-benzyl-22,25,26a,28,66-pentakis[(2S)-butan-2-yl]-75,96-bis(3-carbamimidamidopropyl)-20a-(2-carboxyethyl)-2,5,6a,8,9a,11,14,17,18a,20,21a,23,24a,26,27a,35,38,41,44,52,61,64,67,70,73,76,79,82,85,88,91,94,97-tritriacontahydroxy-7,11a,13,43-tetrakis[(1R)-1-hydroxyethyl]-81,87-bis(2-hydroxy-2-iminoethyl)-63,78-bis(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4,23a,40,72-tetramethyl-99-(2-methylpropyl)-a,12a,29,55-tetraoxo-69,90-di(propan-2-yl)-30a,31a,34a,35a,48,49-hexathia-1a,3,6,7a,9,10a,12,13a,15,18,19a,21,22a,24,25a,27,28a,30,36,39,42,45,53,56,62,65,68,71,74,77,80,83,86,89,92,95,98-heptatriacontazaheptacyclo[91.35.4.419,54.030,34.056,60.0101,105.0113,117]hexatriacontahecta-2,5,6a(7a),8,9a(10a),11,14,17,18a(19a),20,21a(22a),23,24a(25a),26,27a(28a),35,38,41,44,52,61,64,67,70,73,76,79,82,85,88,91,94,97-tritriacontaene-46-carbonyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxypropylidene]amino]-4-hydroxy-4-iminobutanoic acid

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[[(2S)-1-[(1R,4S,5aS,7S,10S,11aS,13S,17aS,19R,20aS,22S,23aS,25S,26aS,28S,34S,40S,43S,46R,51R,54R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90S,93R,96S,99S)-51-[[(2S,3R)-2-[[(2S,3R)-2-amino-1,3-dihydroxybutylidene]amino]-1,3-dihydroxybutylidene]amino]-84-benzyl-22,25,26a,28,66-pentakis[(2S)-butan-2-yl]-75,96-bis(3-carbamimidamidopropyl)-20a-(2-carboxyethyl)-2,5,6a,8,9a,11,14,17,18a,20,21a,23,24a,26,27a,35,38,41,44,52,61,64,67,70,73,76,79,82,85,88,91,94,97-tritriacontahydroxy-7,11a,13,43-tetrakis[(1R)-1-hydroxyethyl]-81,87-bis(2-hydroxy-2-iminoethyl)-63,78-bis(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4,23a,40,72-tetramethyl-99-(2-methylpropyl)-a,12a,29,55-tetraoxo-69,90-di(propan-2-yl)-30a,31a,34a,35a,48,49-hexathia-1a,3,6,7a,9,10a,12,13a,15,18,19a,21,22a,24,25a,27,28a,30,36,39,42,45,53,56,62,65,68,71,74,77,80,83,86,89,92,95,98-heptatriacontazaheptacyclo[91.35.4.419,54.030,34.056,60.0101,105.0113,117]hexatriacontahecta-2,5,6a(7a),8,9a(10a),11,14,17,18a(19a),20,21a(22a),23,24a(25a),26,27a(28a),35,38,41,44,52,61,64,67,70,73,76,79,82,85,88,91,94,97-tritriacontaene-46-carbonyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxypropylidene]amino]-4-hydroxy-4-iminobutanoic acid
• 化学式: C₂₀₂H₃₁₅N₅₅O₆₄S₆
• 分子量: 4730.0
• InChiKey: PKTAYNJCGHSPDR-JNYFXXDFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -10.9
• 重原子数：
  327
• 可旋转键数：
  65
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  2010
• 氢给体数：
  63
• 氢受体数：
  73