b-D-吡喃葡萄糖醛酸,(3b,22b)-22-羟基-25-氧代-12-烯-3-基O-6-脱氧-a-L-吡喃甘露糖基-(1-2)-O-b-D-吡喃木糖基-(1-2)-(9CI) | 135545-89-0
b-D-吡喃葡萄糖醛酸,(3b,22b)-22-羟基-25-氧代-12-烯-3-基O-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,22b)-22-hydroxy-25-oxoolean-12-en-3-yl O-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-xylopyranosyl-(1®2)- (9CI)
135545-89-0
C47H74O17
911.08026
名称和标识符
InChIKey |
GGYFTLUVQMVCMN-UHFFFAOYSA-N |
Inchi |
InChI=1S/C47H74O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-14-47(20-48)25(43(28,4)5)11-13-46(8)26(47)10-9-22-23-17-42(2,3)18-27(50)44(23,6)15-16-45(22,46)7/h9,20-21,23-37,39-41,49-56H,10-19H2,1-8H3,(H,57,58) |
SMILES |
OC(C1OC(OC2CCC3(C4CC=C5C6CC(C)(C)CC(O)C6(CCC5(C)C4(C)CCC3C2(C)C)C)C=O)C(OC2OCC(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O)=O |
别名信息
- 英文别名 -
- b-D-Glucopyranosiduronic acid, (3b,22b)-22-hydroxy-25-oxoolean-12-en-3-yl O-6-deoxy-a-L-mannop...
- periandradulcin B
- 2)- (9CI)
- 2)-O-b-D-xylopyranosyl-(1®
- 22-hydroxy-25-oxoolean-12-en-3-yl 6-deoxyhexopyranosyl-(1->2)pentopyranosyl-(1->2)hexopyranosiduronic acid
- 3-O-beta-(alpha-Rhamnopyranosyl(1-2)-beta-D-xylopyranosyl(1-2)-beta-D-glucuronopyranosyl)-22beta-hydroxyl-25-formylolean-12-ene
- b-D-Glucopyranosiduronic acid, (3b,22b)-22-hydroxy-25-oxoolean-12-en-3-yl O-6-deoxy-a-L-mannopyranosyl-(1®
- beta-D-Glucopyranosiduronic acid, (3beta,22beta)-22-hydroxy-25-oxoolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-xylopyranosyl-(1-2)-
- 135545-89-0
- 3-O-beta-(alpha-L-rhamnopyranosyl(1----2)-beta-D-xylopyranosyl(1----2)-beta-D-glucuronopyranosyl)-22 beta-hydroxyl-25- formyl-olean-12-ene
- 6-[(14b-formyl-9-hydroxy-4,4,6a,6b,8a,11,11-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
- Periandradulcin B
- DTXSID00929045
物化性质
实验特性
PSA |
271.59 |
折射率 |
1.614 |
沸点 |
986.6°Cat760mmHg |
闪点 |
282.4°C |
密度 |
1.39 |
计算特性
精确分子量 |
910.49272 |
氢键供体数量 |
9 |
氢键受体数量 |
17 |
可旋转化学键数量 |
8 |
同位素质量 |
910.493 |
重原子数量 |
64 |
复杂度 |
1790 |
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 |
23 |
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) |
2.3 |
拓扑分子极性表面积 |
272Ų |