136027-06-0 (b-D-吡喃葡萄糖醛酸,(3b,4b,20b,22b)-22-(乙酰氧基)-20-羧基-23-羟基-30-诺仑-12-烯-3-基-6-脱氧-a-L-吡喃甘露糖基-(1,2)-O-b-D-吡喃木糖基-(1,2)-(9CI),b-D-Glucopyranosiduronic acid, (3b,4b,20b,22b)-22-(acetyloxy)-20-carboxy-23-hydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-xylopyranosyl-(1®2)- (9CI))

CAS号:
136027-06-0
中文名称:
b-D-吡喃葡萄糖醛酸,(3b,4b,20b,22b)-22-(乙酰氧基)-20-羧基-23-羟基-30-诺仑-12-烯-3-基-6-脱氧-a-L-吡喃甘露糖基-(1,2)-O-b-D-吡喃木糖基-(1,2)-(9CI)
英文名称:
b-D-Glucopyranosiduronic acid, (3b,4b,20b,22b)-22-(acetyloxy)-20-carboxy-23-hydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-xylopyranosyl-(1®2)- (9CI)
分子式:
C49H76O20
分子量:
985.1157579422
植物源:

b-D-吡喃葡萄糖醛酸,(3b,4b,20b,22b)-22-(乙酰氧基)-20-羧基-23-羟基-30-诺仑-12-烯-3-基-6-脱氧-a-L-吡喃甘露糖基-(1,2)-O-b-D-吡喃木糖基-(1,2)-(9CI)(136027-06-0)名称与标识符

名称

英文别名:
b-D-Glucopyranosiduronic acid, (3b,4b,20b,22b)-22-(acetyloxy)-20-carboxy-23-hydroxy-30-norolea...;b-D-Glucopyranosiduronic acid, (3b,4b,20b,22b)-22-(acetyloxy)-20-carboxy-23-hydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-manno;wistariasaponin G;2)- (9CI);2)-O-b-D-xylopyranosyl-(1®6-{[9-(acetyloxy)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-({5,6-dihydroxy-4-[(3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)o;b-D-Glucopyranosiduronic acid, (3b,4b,20b,22b)-22-(acetyloxy)-20-carboxy-23-hydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®beta-D-Glucopyranosiduronic acid, (3beta,4beta,20beta,22beta)-22-(acetyloxy)-20-carboxy-23-hydroxy-30-norolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-xylopyranosyl-(1-2)-;Wistaria-saponin G;6-[[9-acetyloxy-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[5,6-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid;136027-06-0;

标识符

InChIKey:
QVQBULODVHHPCZ-UHFFFAOYSA-N
Inchi:
1S/C49H76O20/c1-21-30(52)31(53)34(56)41(64-21)68-36-25(19-63-40(60)35(36)57)66-38-33(55)32(54)37(39(58)59)69-42(38)67-28-12-13-46(5)26(47(28,6)20-50)11-14-49(8)27(46)10-9-23-24-17-44(3,43(61)62)18-29(65-22(2)51)45(24,4)15-16-48(23,49)7/h9,21,24-38,40-42,50,52-57,60H,10-20H2,1-8H3,(H,58,59)(H,61,62)
SMILES:
O(C1C(C(C(C(C(=O)O)O1)O)O)OC1COC(C(C1OC1C(C(C(C(C)O1)O)O)O)O)O)C1CCC2(C)C(CCC3(C)C4(C)CCC5(C)C(CC(C(=O)O)(C)CC5C4=CCC32)OC(C)=O)C1(C)CO

b-D-吡喃葡萄糖醛酸,(3b,4b,20b,22b)-22-(乙酰氧基)-20-羧基-23-羟基-30-诺仑-12-烯-3-基-6-脱氧-a-L-吡喃甘露糖基-(1,2)-O-b-D-吡喃木糖基-(1,2)-(9CI)(136027-06-0)物化性质

实验特性

  • PSA : 318.12
  • 折射率 : 1.618
  • 沸点 : 1040°Cat760mmHg
  • 闪点 : 293.9°C
  • 密度 : 1.44

计算特性

  • 精确分子量 : 984.49308
  • 氢键供体数量 : 10
  • 氢键受体数量 : 20
  • 可旋转化学键数量 : 11
  • 同位素质量 : 984.493
  • 重原子数量 : 69
  • 复杂度 : 1990
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 25
  • 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) : 1.5
  • 拓扑分子极性表面积 : 318Ų