172705-25-8 (b-D-吡喃葡萄糖苷,(1aR,2S,3aR,5R,5aR,5bS)-四氢-5-羟基-5b-[[(4-羟基-3-甲氧基苯甲酰基)氧基]甲基]-2-甲基-2,5-亚甲基-1H-3,4-二氧酰基环丁烷[cd]戊烯-1a(2H)-基,b-D-Glucopyranoside,(1aR,2S,3aR,5R,5aR,5bS)-tetrahydro-5-hydroxy-5b-[[(4-hydroxy-3-methoxybenzoyl)oxy]methyl]-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl)

CAS号:
172705-25-8
中文名称:
b-D-吡喃葡萄糖苷,(1aR,2S,3aR,5R,5aR,5bS)-四氢-5-羟基-5b-[[(4-羟基-3-甲氧基苯甲酰基)氧基]甲基]-2-甲基-2,5-亚甲基-1H-3,4-二氧酰基环丁烷[cd]戊烯-1a(2H)-基
英文名称:
b-D-Glucopyranoside,(1aR,2S,3aR,5R,5aR,5bS)-tetrahydro-5-hydroxy-5b-[[(4-hydroxy-3-methoxybenzoyl)oxy]methyl]-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl
分子式:
C24H30O13
分子量:
526.487208843231

b-D-吡喃葡萄糖苷,(1aR,2S,3aR,5R,5aR,5bS)-四氢-5-羟基-5b-[[(4-羟基-3-甲氧基苯甲酰基)氧基]甲基]-2-甲基-2,5-亚甲基-1H-3,4-二氧酰基环丁烷[cd]戊烯-1a(2H)-基(172705-25-8)名称与标识符

名称

英文别名:
b-D-Glucopyranoside,(1aR,2S,3aR,5R,5aR,5bS)-tetrahydro-5-hydroxy-5b-[[(4-hydroxy-3-methoxybenzoyl)oxy]methyl]-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl;b-D-Glucopyranoside,(1aR,2S,3aR,5R,5aR,5bS)-tetrahydro-5-hydroxy-5b-[[(4-hydroxy-3-methoxybenzoyl)oxy]methyl]-2-methyl-2,5-me;b-D-Glucopyranoside,tetrahydro-5-hydroxy-5b-[[(4-hydroxy-3-methoxybenzoyl)oxy]methyl]-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl,[1aR-(1aa,2b,3aa,5a,5aa,5ba)]-;Mudanpioside E;.BETA.-D-GLUCOPYRANOSIDE, (1AR,2S,3AR,5R,5AR,5BS)-TETRAHYDRO-5-HYDROXY-5B-(((4-HYDROXY-3-METHOXYBENZOYL)OXY)METHYL)-2-METHYL-2,5-METHANO-1H-3,4-DIOXACYCLOBUTA(CD)PENTALEN-1A(2H)-YL;172705-25-8;beta-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-tetrahydro-5-hydroxy-5b-(((4-hydroxy-3-methoxybenzoyl)oxy)methyl)-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl;Q27271462;UNII-923VYO8W98;923VYO8W98;

标识符

InChIKey:
VMBNWSNNKXQGBU-OADYCJQTSA-N
Inchi:
1S/C24H30O13/c1-21-8-23(31)14-6-24(21,35-19-17(29)16(28)15(27)13(7-25)34-19)22(14,20(36-21)37-23)9-33-18(30)10-3-4-11(26)12(5-10)32-2/h3-5,13-17,19-20,25-29,31H,6-9H2,1-2H3/t13-,14-,15-,16+,17-,19+,20-,21?,22+,23?,24+/m1/s1
SMILES:
O1[C@H]2[C@]3(COC(C4C=CC(=C(C=4)OC)O)=O)[C@@H]4C(CC1(C)[C@]3(C4)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)(O)O2

b-D-吡喃葡萄糖苷,(1aR,2S,3aR,5R,5aR,5bS)-四氢-5-羟基-5b-[[(4-羟基-3-甲氧基苯甲酰基)氧基]甲基]-2-甲基-2,5-亚甲基-1H-3,4-二氧酰基环丁烷[cd]戊烯-1a(2H)-基(172705-25-8)物化性质

计算特性

  • 精确分子量 : 526.16864101g/mol
  • 氢键供体数量 : 6
  • 氢键受体数量 : 13
  • 可旋转化学键数量 : 8
  • 同位素质量 : 526.16864101g/mol
  • 重原子数量 : 37
  • 复杂度 : 934
  • 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 : 2
  • 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) : -1.4
  • 拓扑分子极性表面积 : 194Ų