[(1R,2S,3S,5R)-1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy-5-hydroxy-3,7-bis[(2-methoxy-2-oxoethyl)sulfanyl]-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3-dihydro-1H-s-indacen-2-yl] 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate | 116972-80-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮
• 英文名称: [(1R,2S,3S,5R)-1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy-5-hydroxy-3,7-bis[(2-methoxy-2-oxoethyl)sulfanyl]-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3-dihydro-1H-s-indacen-2-yl] 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
• CAS: 116972-80-6
• 化学式: C₄₁H₄₅NO₁₆S₂
• 分子量: 871.937
• InChiKey: SHGFVAVUQAELFE-HJLWKMPQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.14
• 重原子数：
  60.0
• 可旋转键数：
  13.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  235.07
• 氢给体数：
  5.0
• 氢受体数：
  19.0

反应信息

• 作为产物：
  描述：

  [(4R,6S,9E,11R,12R)-11-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]trideca-1(13),9-dien-2,7-diyn-12-yl] 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate 、 巯基乙酸甲酯 生成 [(1R,2S,3S,5R)-1-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy-5-hydroxy-3,7-bis[(2-methoxy-2-oxoethyl)sulfanyl]-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3-dihydro-1H-s-indacen-2-yl] 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
  参考文献：
  名称：

  MYERS, ANDREW G.;PROTEAU, PHILIP J.;HANDEL, TRACY M., J. AMER. CHEM. SOC., 110,(1988) N 21, C. 7212-7214

  摘要：

  DOI：

文献信息

• Stereochemical assignment of neocarzinostatin chromophore. Structures of neocarzinostatin chromophore-methyl thioglycolate adducts
  作者：Andrew G. Myers、Philip J. Proteau、Tracy M. Handel

  DOI：10.1021/ja00229a045

  日期：1988.10
• Evidence for spontaneous, low-temperature biradical formation from a highly reactive neocarzinostatin chromophore-thiol conjugate
  作者：Andrew G. Myers、Philip J. Proteau

  DOI：10.1021/ja00185a064

  日期：1989.2