b-D-吡喃葡萄糖醛酸,(3b,4b,20a,22b)-20-羧基-22,23-二羟基-30-诺仑-12-烯-3-基-6-脱氧-a-L-吡喃甘露糖基-(1,2)-O-b-D-吡喃半乳糖基-(1,2)-(9CI) | 147540-80-5
b-D-吡喃葡萄糖醛酸,(3b,4b,20a,22b)-20-羧基-22,23-二羟基-30-诺仑-12-烯-3-基-6-脱氧-a-L-吡喃甘露糖基-(1,2)-O-b-D-吡喃半乳糖基-(1,2)-(9CI)
b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-galactopyranosyl-(1®2)- (9CI)
147540-80-5
C48H76O20
973.105040000001
名称和标识符
InChIKey |
SJVKMVMKJONZFJ-UHFFFAOYSA-N |
Inchi |
InChI=1S/C48H76O20/c1-20-28(52)30(54)35(39(60)63-20)68-40-36(31(55)29(53)23(18-49)64-40)66-37-33(57)32(56)34(38(58)59)67-41(37)65-27-11-12-45(4)24(46(27,5)19-50)10-13-48(7)25(45)9-8-21-22-16-43(2,42(61)62)17-26(51)44(22,3)14-15-47(21,48)6/h8,20,22-37,39-41,49-57,60H,9-19H2,1-7H3,(H,58,59)(H,61,62) |
SMILES |
OCC1OC(OC2C(O)OC(C)C(O)C2O)C(OC2C(O)C(O)C(C(=O)O)OC2OC2CCC3(C4CC=C5C6CC(C)(C(=O)O)CC(O)C6(CCC5(C)C4(C)CCC3C2(C)CO)C)C)C(O)C1O |
别名信息
- 英文别名 -
- 6-[[11-carboxy-9-hydroxy-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-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,5-trihydroxy-6-methy
- b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-...
- b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-
- 2)- (9CI)
- 2)-O-b-D-galactopyranosyl-(1®
- 6-{[11-carboxy-9-hydroxy-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-({4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-3-yl)oxy]tetrahydro-2H-pyran-3-yl}oxy)-3,4-dihydroxytetrahydro-2H-pyran-2-carb
- b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®
- Oxytrogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-2)-beta-D-glucuronopyranoside
- Sophoraflavoside II
- 147540-80-5
- 6-[[11-Carboxy-9-hydroxy-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-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxane-2-carbox
- 6-[[11-carboxy-9-hydroxy-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-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
- sophoraflavoside II
物化性质
实验特性
折射率 |
1.635 |
沸点 |
1091.4°Cat760mmHg |
闪点 |
311.6°C |
密度 |
1.47 |
计算特性
精确分子量 |
972.492995 |
氢键供体数量 |
12 |
氢键受体数量 |
20 |
可旋转化学键数量 |
10 |
同位素质量 |
972.492995 |
重原子数量 |
68 |
复杂度 |
1920 |
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 |
26 |
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) |
0.9 |
互变异构体数量 |
无 |
表面电荷 |
0 |
拓扑分子极性表面积 |
332 |