b-D-吡喃葡萄糖苷,4-[2-(3,5-二羟基苯基)乙烯基]苯基,6-(3,4,5-三羟基苯甲酸酯) | 80446-63-5
b-D-吡喃葡萄糖苷,4-[2-(3,5-二羟基苯基)乙烯基]苯基,6-(3,4,5-三羟基苯甲酸酯)
b-D-Glucopyranoside,4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl, 6-(3,4,5-trihydroxybenzoate)
80446-63-5
C27H26O12
542.488149166107
名称和标识符
InChIKey |
HQQSMUBDNVIUPF-XMPPFBFMSA-N |
Inchi |
InChI=1S/C27H26O12/c28-16-7-14(8-17(29)11-16)2-1-13-3-5-18(6-4-13)38-27-25(35)24(34)23(33)21(39-27)12-37-26(36)15-9-19(30)22(32)20(31)10-15/h1-11,21,23-25,27-35H,12H2/b2-1+/t21-,23-,24+,25-,27-/m1/s1 |
SMILES |
C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O |
别名信息
- 英文别名 -
- b-D-Glucopyranoside,4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl, 6-(3,4,5-trihydroxybenzoate)
- [(2R,3S,4S,5R,6S)-6-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
- 3,4',5-trihydroxystilbene-4'-O-(6''-O-galloyl)glucopyranoside
- Resveratrol-4'-O-(6'-galloyl)glucoside
- CS-0851549
- 64898-03-9
- 4-[(1E)-2-(3,5-Dihydroxyphenyl)ethenyl]phenyl beta-D-glucopyranoside 6-(3,4,5-trihydroxybenzoate)
- 3,4',5-Trihydroxystilbene-4'-O-(6''-O-galloyl)glucopyranoside
- AKOS037515321
- NCGC00180687-01
- Resveratrol 4'-(6'-galloylglucoside)
- 3,4',5-TOHS-6''-GGlc
- beta-D-Glucopyranoside, 4-(2-(3,5-dihydroxyphenyl)ethenyl)phenyl, 6-(3,4,5-trihydroxybenzoate)
- Resveratrol-4 inverted exclamation marka-O-(6 inverted exclamation marka inverted exclamation marka-O-galloyl)-glucopyranoside
- MEGxp0_001471
- ACon1_000309
- ((2R,3S,4S,5R,6S)-6-(4-((E)-3,5-Dihydroxystyryl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl 3,4,5-trihydroxybenzoate
- DTXSID201118476
- HY-N11790
- 80446-63-5
物化性质
计算特性
精确分子量 |
542.14242626g/mol |
氢键供体数量 |
8 |
氢键受体数量 |
12 |
可旋转化学键数量 |
8 |
同位素质量 |
542.14242626g/mol |
重原子数量 |
39 |
复杂度 |
795 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
5 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
1 |
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) |
1.9 |
互变异构体数量 |
70 |
表面电荷 |
0 |
拓扑分子极性表面积 |
207Ų |