(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(1aS,3S,4aS,6S,7aS,9S,10aS,12S,15S,16aS,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,60S,63S,66S,69S,72S,75S,78S,81S,84S,87R,92R,95S,98S)-87-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(4R,7S,10S,13S,16R)-16-amino-13-(carboxymethyl)-6,9,12,15-tetrahydroxy-7-[(1R)-1-hydroxyethyl]-10-methyl-1,2-dithia-5,8,11,14-tetrazacycloheptadeca-5,8,11,14-tetraen-4-yl]-hydroxymethylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-81,98-bis(4-aminobutyl)-1a,27-dibenzyl-95-(2-carboxyethyl)-15-(carboxymethyl)-a,3a,5,6a,8,9a,11,12a,14,15a,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,94,97-hexatriacontahydroxy-12,24,30,36,39,51-hexakis[(1R)-1-hydroxyethyl]-10a,63-bis(2-hydroxy-2-iminoethyl)-6,42,54,78,84-pentakis(3-hydroxy-3-iminopropyl)-7a,9,21,48,66-pentakis(hydroxymethyl)-69,72-bis(1H-imidazol-5-ylmethyl)-33,75-dimethyl-3,57-bis(2-methylpropyl)-18-(2-methylsulfanylethyl)-2-oxo-4a,45,60-tri(propan-2-yl)-89,90-dithia-1,2a,4,5a,7,8a,10,11a,13,14a,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,93,96,99-heptatriacontazabicyclo[114.3.0]nonadecahecta-a(99),2a(3a),4,5a(6a),7,8a(9a),10,11a(12a),13,14a(15a),16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,93,96-hexatriacontaen-92-yl]-hydroxymethylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-6-amino-1-hydroxyhexylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-6-amino-1-hydroxyhexylidene]amino]-6-amino-1-hydroxyhexylidene]amino]-6-amino-1-hydroxyhexylidene]amino]-5-[(2S)-1-[(2S)-6-amino-1-[(1S)-1-carboxyethyl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-5-hydroxypentanoic 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: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(1aS,3S,4aS,6S,7aS,9S,10aS,12S,15S,16aS,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,60S,63S,66S,69S,72S,75S,78S,81S,84S,87R,92R,95S,98S)-87-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(4R,7S,10S,13S,16R)-16-amino-13-(carboxymethyl)-6,9,12,15-tetrahydroxy-7-[(1R)-1-hydroxyethyl]-10-methyl-1,2-dithia-5,8,11,14-tetrazacycloheptadeca-5,8,11,14-tetraen-4-yl]-hydroxymethylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-81,98-bis(4-aminobutyl)-1a,27-dibenzyl-95-(2-carboxyethyl)-15-(carboxymethyl)-a,3a,5,6a,8,9a,11,12a,14,15a,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,94,97-hexatriacontahydroxy-12,24,30,36,39,51-hexakis[(1R)-1-hydroxyethyl]-10a,63-bis(2-hydroxy-2-iminoethyl)-6,42,54,78,84-pentakis(3-hydroxy-3-iminopropyl)-7a,9,21,48,66-pentakis(hydroxymethyl)-69,72-bis(1H-imidazol-5-ylmethyl)-33,75-dimethyl-3,57-bis(2-methylpropyl)-18-(2-methylsulfanylethyl)-2-oxo-4a,45,60-tri(propan-2-yl)-89,90-dithia-1,2a,4,5a,7,8a,10,11a,13,14a,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,93,96,99-heptatriacontazabicyclo[114.3.0]nonadecahecta-a(99),2a(3a),4,5a(6a),7,8a(9a),10,11a(12a),13,14a(15a),16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,93,96-hexatriacontaen-92-yl]-hydroxymethylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-6-amino-1-hydroxyhexylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-6-amino-1-hydroxyhexylidene]amino]-6-amino-1-hydroxyhexylidene]amino]-6-amino-1-hydroxyhexylidene]amino]-5-[(2S)-1-[(2S)-6-amino-1-[(1S)-1-carboxyethyl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-5-hydroxypentanoic acid
• 化学式: C₂₉₁H₄₆₅N₈₅O₉₅S₆
• 分子量: 6867.0
• InChiKey: HCXLBYNBTBNDQZ-KFHPIRAKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -39.8
• 重原子数：
  477
• 可旋转键数：
  232
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  3130
• 氢给体数：
  101
• 氢受体数：
  113