Monosodium salt of 6α-<(O-β-D-fucopyranosyl-(1->2)-O-β-D-galactopyranosyl-(1->4)-O-<β-D-quinovopyranosyl-(1->2)>-O-β-D-xylopyranosyl-(1->3)-β-D-quinovopyranosyl)oxy>-3β-(sulfooxy)-5α-pregn-9(11)-en-20-one | 72471-58-0

• 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: Monosodium salt of 6α-<(O-β-D-fucopyranosyl-(1->2)-O-β-D-galactopyranosyl-(1->4)-O-<β-D-quinovopyranosyl-(1->2)>-O-β-D-xylopyranosyl-(1->3)-β-D-quinovopyranosyl)oxy>-3β-(sulfooxy)-5α-pregn-9(11)-en-20-one
• 英文别名: 6α-O-[β-D-fucopyranosyl-(1→2)-β-D-galactopyranosyl-(1→4)-[β-D-quinovopyranosyl-(1→2)]-β-D-xylopyranosyl-(1→3)-β-D-quinovopyranosyl]-5α-pregn-9(11)-en-20-one-3β-yl sodium sulfate；6α-[(O-β-D-fucopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→4)-O-[β-D-quinovopyranosyl-(1→2)]-O-β-D-xylopyranosyl-(1→3)-O-β-D-quinovopyranosyl)oxy]-5-α-pregn-9(11)-en-20-one；asteronylpentaglycoside sulfate；sodium;[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
• CAS: 72471-58-0
• 化学式: C₅₀H₇₉O₂₇S*Na
• 分子量: 1167.22
• InChiKey: BMFAIPXIUYFRID-ZZHYSRHLSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -7.18
• 重原子数：
  79
• 可旋转键数：
  14
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.94
• 拓扑面积：
  427
• 氢给体数：
  12
• 氢受体数：
  27

反应信息

• 作为反应物：
  描述：

  Monosodium salt of 6α-<(O-β-D-fucopyranosyl-(1->2)-O-β-D-galactopyranosyl-(1->4)-O-<β-D-quinovopyranosyl-(1->2)>-O-β-D-xylopyranosyl-(1->3)-β-D-quinovopyranosyl)oxy>-3β-(sulfooxy)-5α-pregn-9(11)-en-20-one 以23 mg的产率得到1-[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
  参考文献：
  名称：

  小行星的生物活性糖苷，II。海星Acanthaster planci L.的类固醇寡糖苷，1.寡糖苷硫酸盐的分离和结构

  摘要：

  从日本爱媛县收集的海星Acanthaster planci L.（Acanthasteridae）中，分离出了两种新的甾族寡糖苷硫酸盐4和“ ape-3”，以及一种已知的硫酸盐苷thornasteroside A（5）。的结构4被确立为3β，6α二羟基5α-孕甾-9（11） -烯-20-酮6-O-pentaglycoside对应于3-O-硫酸酯5，化学和光谱证据的基础上。为了分离硫酸糖苷，可以有效地使用反相色谱法。除常规分析方法外，现场解吸质谱（FDMS）技术已成功用于测定和确认脱硫糖苷的结构。

  DOI：

  10.1002/jlac.198319830106