Echistatin beta | 118337-11-4

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: Echistatin beta
• 英文别名: (4S)-5-[[(1R,4aS,6R,7aS,9R,12S,12aS,15aR,21S,24S,26aS,27R,29aS,32R,35S,38S,41S,44S,47S,53S,56S,59R,62S,65S,68S,71S,77S,80S,83S,86S,89S,92S,95R,98S)-15a-[(2S)-2-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-[[2-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-4a,35,44,62-tetrakis(4-aminobutyl)-26a,98-bis(2-amino-2-oxoethyl)-38-benzyl-56-[(2S)-butan-2-yl]-29a,65,71-tris(3-carbamimidamidopropyl)-24,47-bis(2-carboxyethyl)-12a,77,80,86,89-pentakis(carboxymethyl)-7a,53-bis[(1R)-1-hydroxyethyl]-21-(hydroxymethyl)-92-[(4-hydroxyphenyl)methyl]-68-methyl-41,83-bis(2-methylpropyl)-2a,5a,8,8a,10a,11,13a,17,20,23,25a,26,28a,31a,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-heptatriacontaoxo-3,4,17a,18a,21a,22a,29,30-octathia-a,3a,6a,7,9a,10,11a,14a,16,19,22,24a,25,27a,30a,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-heptatriacontazapentacyclo[57.50.10.86,32.49,95.012,16]hentriacontahectan-27-yl]amino]-4-amino-5-oxopentanoic acid
• CAS: 118337-11-4
• 化学式: C₂₁₈H₃₄₃N₇₁O₇₄S₈
• 分子量: 5399.0
• InChiKey: XTQKHDSOHXHFBR-WONZOVATSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -38
• 重原子数：
  371
• 可旋转键数：
  101
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  2560
• 氢给体数：
  80
• 氢受体数：
  93