Phoratoxin B (reduced) 46 | 86596-04-5

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: Phoratoxin B (reduced) 46
• 英文别名: (3S)-3-[[(1R,4S,7S,8aS,10S,11aS,13S,17aS,19R,20aS,22S,25S,28S,31S,37S,40S,43R,48R,51R,57S,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S)-22,40-bis(4-aminobutyl)-75,84-bis(2-amino-2-oxoethyl)-96-benzyl-20a,25,28,78-tetrakis[(2S)-butan-2-yl]-11a,72,93-tris(3-carbamimidamidopropyl)-48-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-37,60,63,66,87-pentakis[(1R)-1-hydroxyethyl]-8a,13,31-tris(hydroxymethyl)-81-[(4-hydroxyphenyl)methyl]-4,69-dimethyl-7,10-bis(2-methylpropyl)-a,2,3a,5,6a,8,9a,11,12a,14,17,18a,20,21a,23,26,29,32,35,38,41,49,52,58,61,64,67,70,73,76,79,82,85,88,91,94,97-heptatriacontaoxo-24a,25a,28a,29a,45,46-hexathia-1a,3,4a,6,7a,9,10a,12,13a,15,18,19a,21,22a,24,27,30,33,36,39,42,50,53,59,62,65,68,71,74,77,80,83,86,89,92,95,98-heptatriacontazapentacyclo[88.32.4.419,51.053,57.0113,117]triacontahectane-43-carbonyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• CAS: 86596-04-5
• 化学式: C₂₀₄H₃₂₄N₆₄O₆₃S₆
• 分子量: 4874.0
• InChiKey: WPRNWBUVGKWTNS-TYTKTJGNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -19
• 重原子数：
  337
• 可旋转键数：
  82
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  2200
• 氢给体数：
  74
• 氢受体数：
  77