2-丙烯酸,3-苯基-(1S,4aR,6S,7R,7aS)-4-甲酰基-1-(b-D-吡喃葡萄糖基氧基)-1,4a,5,6,7,7a-六氢-4a,7-二羟基-7-甲基环戊烷[c]吡喃-6-基酯,(2E)- | 83459-43-2
2-丙烯酸,3-苯基-(1S,4aR,6S,7R,7aS)-4-甲酰基-1-(b-D-吡喃葡萄糖基氧基)-1,4a,5,6,7,7a-六氢-4a,7-二羟基-7-甲基环戊烷[c]吡喃-6-基酯,(2E)-
2-Propenoic acid,3-phenyl-, (1S,4aR,6S,7R,7aS)-4-formyl-1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,7-dihydroxy-7-methylcyclopenta[c]pyran-6-ylester, (2E)-
83459-43-2
C25H30O12
522.498508930206
名称和标识符
InChIKey |
KXECYQPGZKXFOQ-FKIYFOAOSA-N |
Inchi |
InChI=1S/C25H30O12/c1-24(32)16(36-17(28)8-7-13-5-3-2-4-6-13)9-25(33)14(10-26)12-34-23(21(24)25)37-22-20(31)19(30)18(29)15(11-27)35-22/h2-8,10,12,15-16,18-23,27,29-33H,9,11H2,1H3/b8-7+/t15-,16+,18-,19+,20-,21-,22+,23+,24+,25+/m1/s1 |
SMILES |
CC1(C(CC2(C1C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)O)O)OC(=O)C=CC4=CC=CC=C4)O |
别名信息
- 英文别名 -
- 2-Propenoic acid,3-phenyl-, (1S,4aR,6S,7R,7aS)-4-formyl-1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,7-dihydroxy-7-methylcyclopenta[c]pyran-6-ylester, (2E)-
- [(1S,4aR,6S,7R,7aS)-4-formyl-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] (E)-3-phenylprop-2-enoate
- 83459-43-2
- Pondraneoside
- 2-Propenoic acid, 3-phenyl-, (1S,4aR,6S,7R,7aS)-4-formyl-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,7-dihydroxy-7-methylcyclopenta(c)pyran-6-yl ester, (2E)-
- DTXSID501100244
- (1S,4aR,6S,7R,7aS)-4-Formyl-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,7-dihydroxy-7-methylcyclopenta[c]pyran-6-yl (2E)-3-phenyl-2-propenoate
物化性质
计算特性
精确分子量 |
522.17372639g/mol |
氢键供体数量 |
6 |
氢键受体数量 |
12 |
可旋转化学键数量 |
8 |
同位素质量 |
522.17372639g/mol |
重原子数量 |
37 |
复杂度 |
900 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
10 |
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) |
-0.9 |
拓扑分子极性表面积 |
192Ų |