5-羟基马鞭草苷 | 50816-24-5

中文名称:5-羟基马鞭草苷
英文名称:Hastatoside
CAS No.:50816-24-5
分子式:C17H24O11 分子量:404.3659
简介
Hastatoside 是一种从 Verbena officinalis 中分离出的环烯醚萜苷,具有促进睡眠的作用。
名称和标识符
  • MDL:MFCD09752811
  • InChIKey:PRZVXHGUJJPSME-CZMSZWGTSA-N
  • Inchi:1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3/t6-,8+,10-,11+,12-,13+,15-,16-,17+/m0/s1
  • SMILES:O([C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])O[H])O[H])[C@@]1([H])[C@]2([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([C@@]2(C(C(=O)OC([H])([H])[H])=C([H])O1)O[H])=O
中文别名
  • 5-羟基马鞭草苷
  • 戟叶马鞭草苷
  • 5-羟基马鞭草苷对照品
  • 戟叶马鞭草苷 5 羟基马鞭草苷
英文别名
  • Hastatoside
  • Methyl 1-(hexopyranosyloxy)-4a-hydroxy-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
  • Methyl (1R,4aR,7R,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymeth
  • methyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
  • 1alpha-(beta-D-Glucopyranosyloxy)-1,4a,5,6,7,7aalpha-hexahydro-4aalpha-hydroxy-7alpha-methyl-5-oxocyclopenta(C)pyran-4-carboxylic acid methyl ester
  • 1alpha-(beta-D-Glucopyranosyloxy)-1,4a,5,6,7,7aalpha-hexahydro-4aalpha-hydroxy-7alpha-methyl-5-oxocyclopenta[c]pyran-4-carboxylic acid methyl ester
  • 5-Hydroxyver
计算特性
  • 精确分子量:404.13200
  • 氢键供体数量:5
  • 氢键受体数量:11
  • 可旋转化学键数量:5
  • 同位素质量:404.13186158 g/mol
  • 重原子数量:28
  • 复杂度:664
  • 同位素原子数量:0
  • 确定原子立构中心数量:9
  • 不确定原子立构中心数量:0
  • 确定化学键立构中心数量:0
  • 不确定化学键立构中心数量:0
  • 共价键单元数量:1
  • 疏水参数计算参考值(XlogP):-1.7
  • 拓扑分子极性表面积:172
  • 分子量:404.4
实验特性
  • LogP:-2.82770
  • PSA:172.21000
  • 溶解度:易溶 (270 g/L) (25 ºC),
  • 颜色与性状:Powder
  • 密度:1.58±0.1 g/cm3 (20 ºC 760 Torr),
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