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
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)
136027-06-0
C49H76O20
985.11574
名称和标识符
InChIKey |
QVQBULODVHHPCZ-UHFFFAOYSA-N |
Inchi |
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 |
CC(OC1CC(C)(C(=O)O)CC2C3=CCC4C5(CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6COC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC12C)C)=O |
别名信息
- 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
- 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
- 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
- 136027-06-0
- Wistariasaponin G
- Wistariasaponin G
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 |
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)推荐生产厂家