aculeoside A | 161212-09-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: aculeoside A
• 英文别名: [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-4'-[(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
• CAS: 161212-09-5
• 化学式: C₅₀H₇₂O₂₁
• 分子量: 1009.11
• InChiKey: KAVBYCJSGNMGIX-KITUUMNUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  71
• 可旋转键数：
  12
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.84
• 拓扑面积：
  291
• 氢给体数：
  6
• 氢受体数：
  21

反应信息

• 作为产物：
  描述：

  甲醇 、 spilaleoside A 反应 1.0h， 生成 (2R,3S)-2,3-dihydroxy-3-methylpetanoic acid methyl ester 、 aculeoside A
  参考文献：
  名称：

  Isolation and structural determination of spilacleosides A and B having a novel 1,3-dioxolan-4-one ring

  摘要：

  As the first natural product incorporating 1,3-dioxotan-4-one in spiro structure, spilacleosides A and B were isolated from Ruscus aculeatus, and the absolute structures determined. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(03)00332-0

文献信息

• Isolation and structural determination of spilacleosides A and B having a novel 1,3-dioxolan-4-one ring
  作者：Akiyo Kameyama、Yusuke Shibuya、Hiroshi Kusuoku、Yoshinori Nishizawa、Satoshi Nakano、Kuniaki Tatsuta

  DOI：10.1016/s0040-4039(03)00332-0

  日期：2003.3

  As the first natural product incorporating 1,3-dioxotan-4-one in spiro structure, spilacleosides A and B were isolated from Ruscus aculeatus, and the absolute structures determined. (C) 2003 Elsevier Science Ltd. All rights reserved.