87686-79-1 ((4aS,5R,6S)-5-乙烯基-1-氧代-4,4a,5,6-四氢-1H,3H-吡喃[3,4-c]吡喃-6-基3,6-二-O-乙酰基-2-O-苯甲酰基-4-O-[3-(β-D-吡喃葡萄糖基氧基)-2-羟基苯甲酰基]-β-D-吡喃葡萄糖苷,(4aS,5R,6S)-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 3,6-di-O-acetyl-2-O-benzoyl-4-O-[3-(beta-D-glucopyranosyloxy)-2-hydroxybenzoyl]-beta-D-glucopyranoside)

CAS号:
87686-79-1
中文名称:
(4aS,5R,6S)-5-乙烯基-1-氧代-4,4a,5,6-四氢-1H,3H-吡喃[3,4-c]吡喃-6-基3,6-二-O-乙酰基-2-O-苯甲酰基-4-O-[3-(β-D-吡喃葡萄糖基氧基)-2-羟基苯甲酰基]-β-D-吡喃葡萄糖苷
英文名称:
(4aS,5R,6S)-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 3,6-di-O-acetyl-2-O-benzoyl-4-O-[3-(beta-D-glucopyranosyloxy)-2-hydroxybenzoyl]-beta-D-glucopyranoside
分子式:
C40H44O20
分子量:
844.765374183655

(4aS,5R,6S)-5-乙烯基-1-氧代-4,4a,5,6-四氢-1H,3H-吡喃[3,4-c]吡喃-6-基3,6-二-O-乙酰基-2-O-苯甲酰基-4-O-[3-(β-D-吡喃葡萄糖基氧基)-2-羟基苯甲酰基]-β-D-吡喃葡萄糖苷(87686-79-1)名称与标识符

名称

英文别名:
(4aS,5R,6S)-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 3,6-di-O-acetyl-2-O-benzoyl-4-O-[3-(beta-D-glucopyranosyloxy)-2-hydroxybenzoyl]-beta-D-glucopyranoside;1H,3H-Pyrano(3,4-c)pyran-1-one, 6-((3,6-di-O-acetyl-2-O-benzoyl-4-O-(3-(beta-D-glucopyranosyloxy)-2-hydroxybenzoyl)-beta-D-glucopyranosyl)oxy)-5-ethenyl-4,4a,5,6-tetrahydro-, (4aS,5R,6S)-;[(2R,3R,4S,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-5-benzoyloxyoxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate;Scabraside;87686-79-1;5-Ethenyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 3,6-di-O-acetyl-2-O-benzoyl-4-O-[3-(hexopyranosyloxy)-2-hydroxybenzoyl]hexopyranoside;DTXSID601007732;C17918;CHEBI:81381;Q27155319;

标识符

InChIKey:
SABFJVXXJPRXKP-CFWZQYDDSA-N
Inchi:
1S/C40H44O20/c1-4-21-22-13-14-51-36(49)24(22)16-53-38(21)60-40-34(59-35(48)20-9-6-5-7-10-20)33(54-19(3)43)32(27(57-40)17-52-18(2)42)58-37(50)23-11-8-12-25(28(23)44)55-39-31(47)30(46)29(45)26(15-41)56-39/h4-12,16,21-22,26-27,29-34,38-41,44-47H,1,13-15,17H2,2-3H3/t21-,22+,26-,27-,29-,30+,31-,32-,33+,34-,38+,39-,40+/m1/s1
SMILES:
O1[C@H](COC(C)=O)[C@H]([C@@H]([C@H]([C@@H]1O[C@H]1[C@H](C=C)[C@H]2C(C(=O)OCC2)=CO1)OC(C1C=CC=CC=1)=O)OC(C)=O)OC(C1C=CC=C(C=1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)=O

(4aS,5R,6S)-5-乙烯基-1-氧代-4,4a,5,6-四氢-1H,3H-吡喃[3,4-c]吡喃-6-基3,6-二-O-乙酰基-2-O-苯甲酰基-4-O-[3-(β-D-吡喃葡萄糖基氧基)-2-羟基苯甲酰基]-β-D-吡喃葡萄糖苷(87686-79-1)物化性质

实验特性

  • 折射率 : 1.635
  • 沸点 : 986.3°C at 760 mmHg
  • 闪点 : 297.3°C
  • 密度 : 1.52

计算特性

  • 精确分子量 : 844.243
  • 氢键供体数量 : 5
  • 氢键受体数量 : 20
  • 可旋转化学键数量 : 17
  • 同位素质量 : 844.243
  • 重原子数量 : 60
  • 复杂度 : 1580
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 13
  • 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) : 2.2
  • 拓扑分子极性表面积 : 279Ų

(4aS,5R,6S)-5-乙烯基-1-氧代-4,4a,5,6-四氢-1H,3H-吡喃[3,4-c]吡喃-6-基3,6-二-O-乙酰基-2-O-苯甲酰基-4-O-[3-(β-D-吡喃葡萄糖基氧基)-2-羟基苯甲酰基]-β-D-吡喃葡萄糖苷(87686-79-1)相关文献