[(5R,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 3-[3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[3-[1-[3-[[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-3-hydroxypropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-2-aminopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-amino-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate

• 分子结构分类: 有机化合物 - 木脂素、新木脂素和相关化合物 - 木脂素内酯
• 英文名称: [(5R,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 3-[3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[3-[1-[3-[[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-3-hydroxypropyl]-2,5-dihydroxypyrrol-3-yl]sulfanyl-2-aminopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-amino-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate
• 化学式: C₁₀₉H₁₄₆N₂₂O₃₁S₃
• 分子量: 2356.7
• InChiKey: UAODJXURTKCBFK-AWACUPFWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  165
• 可旋转键数：
  67
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  898
• 氢给体数：
  26
• 氢受体数：
  40