(2S)-2-[[(2S)-2-[[[(4R,7S,10S,16S,19R)-19-[[[(3S,6S,9S,12S,15S,21R,26R,29S,32S,35S,38S,41S)-21-[[2-[[[(1R,2aR,4S,7S,9aS,10S,12aS,13S,15aS,16S,18aS,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,52R,57R,60S,63S,66S,69S,72S,75S,81S,84S,87S,90S,93S,96S,99S)-7,63,90-tris(4-aminobutyl)-2a-[[(2S,3S)-2-[[(2S)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-13-benzyl-16,37,96-tris[(2S)-butan-2-yl]-19,28,46,72-tetrakis(3-carbamimidamidopropyl)-15a,31,43-tris(2-carboxyethyl)-1a,2,5,8,8a,11,11a,14,14a,17,17a,20,20a,23,26,29,32,35,38,41,44,47,50,59,62,65,68,71,74,83,86,89,92,95,98-pentatriacontahydroxy-9a,22,60,66-tetrakis[(1R)-1-hydroxyethyl]-12a-(2-hydroxy-2-iminoethyl)-25-(3-hydroxy-3-iminopropyl)-40,84-bis(hydroxymethyl)-4,34,99-tris[(4-hydroxyphenyl)methyl]-93-(1H-imidazol-5-ylmethyl)-69,87-dimethyl-81-(2-methylpropyl)-10-(2-methylsulfanylethyl)-80-oxo-18a-propan-2-yl-4a,5a,54,55-tetrathia-a,3,6,7a,9,10a,12,13a,15,16a,18,19a,21,24,27,30,33,36,39,42,45,48,51,58,61,64,67,70,73,79,82,85,88,91,94,97-hexatriacontazatricyclo[55.49.14.075,79]icosahecta-a(1a),2,5,7a(8a),8,10a(11a),11,13a(14a),14,16a(17a),17,19a(20a),20,23,26,29,32,35,38,41,44,47,50,58,61,64,67,70,73,82,85,88,91,94,97-pentatriacontaen-52-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-29-(2-carboxyethyl)-5,8,11,14,28,31,34,37,40-nonahydroxy-12,32-bis[(1R)-1-hydroxyethyl]-35-(3-hydroxy-3-iminopropyl)-38-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-9-methyl-6-(2-methylsulfanylethyl)-2,20-dioxo-23,24-dithia-1,4,7,10,13,19,27,30,33,36,39-undecazatricyclo[39.3.0.015,19]tetratetraconta-4,7,10,13,27,30,33,36,39-nonaen-26-yl]-hydroxymethylidene]amino]-16-(4-aminobutyl)-7-(3-carbamimidamidopropyl)-10-(carboxymethyl)-6,9,12,15,18-pentahydroxy-1,2-dithia-5,8,11,14,17-pentazacycloicosa-5,8,11,14,17-pentaen-4-yl]-hydroxymethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-6-aminohexanoic 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-[[[(4R,7S,10S,16S,19R)-19-[[[(3S,6S,9S,12S,15S,21R,26R,29S,32S,35S,38S,41S)-21-[[2-[[[(1R,2aR,4S,7S,9aS,10S,12aS,13S,15aS,16S,18aS,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,52R,57R,60S,63S,66S,69S,72S,75S,81S,84S,87S,90S,93S,96S,99S)-7,63,90-tris(4-aminobutyl)-2a-[[(2S,3S)-2-[[(2S)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-13-benzyl-16,37,96-tris[(2S)-butan-2-yl]-19,28,46,72-tetrakis(3-carbamimidamidopropyl)-15a,31,43-tris(2-carboxyethyl)-1a,2,5,8,8a,11,11a,14,14a,17,17a,20,20a,23,26,29,32,35,38,41,44,47,50,59,62,65,68,71,74,83,86,89,92,95,98-pentatriacontahydroxy-9a,22,60,66-tetrakis[(1R)-1-hydroxyethyl]-12a-(2-hydroxy-2-iminoethyl)-25-(3-hydroxy-3-iminopropyl)-40,84-bis(hydroxymethyl)-4,34,99-tris[(4-hydroxyphenyl)methyl]-93-(1H-imidazol-5-ylmethyl)-69,87-dimethyl-81-(2-methylpropyl)-10-(2-methylsulfanylethyl)-80-oxo-18a-propan-2-yl-4a,5a,54,55-tetrathia-a,3,6,7a,9,10a,12,13a,15,16a,18,19a,21,24,27,30,33,36,39,42,45,48,51,58,61,64,67,70,73,79,82,85,88,91,94,97-hexatriacontazatricyclo[55.49.14.075,79]icosahecta-a(1a),2,5,7a(8a),8,10a(11a),11,13a(14a),14,16a(17a),17,19a(20a),20,23,26,29,32,35,38,41,44,47,50,58,61,64,67,70,73,82,85,88,91,94,97-pentatriacontaen-52-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-29-(2-carboxyethyl)-5,8,11,14,28,31,34,37,40-nonahydroxy-12,32-bis[(1R)-1-hydroxyethyl]-35-(3-hydroxy-3-iminopropyl)-38-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-9-methyl-6-(2-methylsulfanylethyl)-2,20-dioxo-23,24-dithia-1,4,7,10,13,19,27,30,33,36,39-undecazatricyclo[39.3.0.015,19]tetratetraconta-4,7,10,13,27,30,33,36,39-nonaen-26-yl]-hydroxymethylidene]amino]-16-(4-aminobutyl)-7-(3-carbamimidamidopropyl)-10-(carboxymethyl)-6,9,12,15,18-pentahydroxy-1,2-dithia-5,8,11,14,17-pentazacycloicosa-5,8,11,14,17-pentaen-4-yl]-hydroxymethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-6-aminohexanoic acid
• 化学式: C₂₉₉H₄₆₈N₉₀O₈₇S₁₀
• 分子量: 7036.0
• InChiKey: GTSCNQPMGNAJSH-YHFCJVPQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -29.7
• 重原子数：
  486
• 可旋转键数：
  128
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  3150
• 氢给体数：
  104
• 氢受体数：
  110