methyl (1S,2R,18R,19R,22R,34S,37R,40R,52S)-2,18,26,31,44,47,49,64-octahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-22-[1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylisoindol-2-yl]-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8(64),9,11,14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate | 1416227-99-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: methyl (1S,2R,18R,19R,22R,34S,37R,40R,52S)-2,18,26,31,44,47,49,64-octahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-22-[1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylisoindol-2-yl]-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8(64),9,11,14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate
• CAS: 1416227-99-0
• 化学式: C₈₂H₇₃N₇O₂₈S
• 分子量: 1636.58
• InChiKey: JIDUAWQCOGSNOJ-QURYNSDTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  118
• 可旋转键数：
  14
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  535
• 氢给体数：
  14
• 氢受体数：
  29

反应信息

• 作为产物：
  描述：

  1-硫代-b-D-葡萄糖四乙酸酯 、 ristocetin aglycone 、 邻苯二甲醛 以 甲醇 为溶剂， 反应 2.0h， 以57%的产率得到methyl (1S,2R,18R,19R,22R,34S,37R,40R,52S)-2,18,26,31,44,47,49,64-octahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-22-[1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylisoindol-2-yl]-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8(64),9,11,14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate
  参考文献：
  名称：

  Synthesis of fluorescent ristocetin aglycon derivatives with remarkable antibacterial and antiviral activities

  摘要：

  Isoindole and benzoisoindole derivatives of ristocetin aglycon have been prepared by reaction with o-phthalaldehyde or naphthalene-2,3-dialdehyde and various thiols. The new compounds exhibited potent antibacterial and anti-influenza virus activity. The cluster forming and fluorescent properties of the aglycon derivatives were also studied. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.10.030

文献信息

• Synthesis of fluorescent ristocetin aglycon derivatives with remarkable antibacterial and antiviral activities
  作者：Attila Sipos、Gábor Máté、Erzsébet Rőth、Anikó Borbás、Gyula Batta、Ilona Bereczki、Sándor Kéki、István Jóna、Eszter Ostorházi、Ferenc Rozgonyi、Evelien Vanderlinden、Lieve Naesens、Pál Herczegh

  DOI：10.1016/j.ejmech.2012.10.030

  日期：2012.12

  Isoindole and benzoisoindole derivatives of ristocetin aglycon have been prepared by reaction with o-phthalaldehyde or naphthalene-2,3-dialdehyde and various thiols. The new compounds exhibited potent antibacterial and anti-influenza virus activity. The cluster forming and fluorescent properties of the aglycon derivatives were also studied. (C) 2012 Elsevier Masson SAS. All rights reserved.