b-D-吡喃葡萄糖醛酸,(3b,20b)-20-羧基-11-氧代-30-诺仑-12-烯-3-基4-O-b-D-吡喃葡萄糖基-(9CI) | 137476-70-1
b-D-吡喃葡萄糖醛酸,(3b,20b)-20-羧基-11-氧代-30-诺仑-12-烯-3-基4-O-b-D-吡喃葡萄糖基-(9CI)
b-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 4-O-b-D-glucopyranuronosyl- (9CI)
137476-70-1
C42H62O16
822.932080000001
名称和标识符
InChIKey |
WHDJHPHODXMQKD-UHFFFAOYSA-N |
Inchi |
InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-34-27(48)25(46)28(30(58-34)33(51)52)56-35-26(47)23(44)24(45)29(57-35)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54) |
SMILES |
OC(C1OC(OC2C(O)C(O)C(OC3CCC4(C5C(=O)C=C6C7CC(C)(C(=O)O)CCC7(CCC6(C)C5(C)CCC4C3(C)C)C)C)OC2C(=O)O)C(O)C(O)C1O)=O |
别名信息
- 英文别名 -
- b-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 4-O-b-D-glucopyranuronosyl- (9CI)
- 6-[2-carboxy-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
- b-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 4-O-b-D-gluco...
- glyeurysaponin
- 29-hydroxy-11,29-dioxoolean-12-en-3-yl 4-O-hexopyranuronosylhexopyranosiduronic acid
- 3-beta-Hydroxy-11-oxoolean-12-en-30-oic acid-3-O-beta-D-glucuronopyranosyl-(1-4)-beta-D-glucuronopyranoside
- beta-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 4-O-beta-D-glucopyranuronosyl-
- 137476-70-1
- DTXSID60929804
- Glyeurysaponin
- 29-Hydroxy-11,29-dioxoolean-12-en-3-yl 4-O-hexopyranuronosylhexopyranosiduronic acid
物化性质
实验特性
PSA |
267.04 |
折射率 |
1.62 |
沸点 |
971.4°C at 760 mmHg |
闪点 |
288.1°C |
密度 |
1.43 |
计算特性
精确分子量 |
822.40386 |
氢键供体数量 |
8 |
氢键受体数量 |
16 |
可旋转化学键数量 |
7 |
同位素质量 |
822.404 |
重原子数量 |
58 |
复杂度 |
1730 |
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 |
19 |
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) |
3.2 |
拓扑分子极性表面积 |
267Ų |