alpha-Viniferin
Representations & DB's id
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| ChEBI: | CHEBI:66359 | |
|---|---|---|
| ChEMBL: | CHEMBL443463 | |
| PubChem: | 196402 | |
| IUPAC: | (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol | |
| Standard InChI: | InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1 | |
| Standard InChI Key: | KUTVNHOAKHJJFL-ZSIJVUTGSA-N | |
| SMILES: | Oc1cc2c3c(c1)O[C@H]([C@@H]3c1cc(O)cc3c1[C@@H](c1c4[C@H]2[C@H](Oc4cc(c1)O)c1ccc(cc1)O)[C@@H](O3)c1ccc(cc1)O)c1ccc(cc1)O | |
Molecular propeties
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| AlogP: | 8.03 | |
|---|---|---|
| Hydrogen bonds acceptors: | 9 | |
| Hydrogen bonds donors: | 6 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 10 | |
| Molecular Weight: | 678.19 | |
| Topological polar surface area: | 149 | |
| Number of aromatic rings: | 6 | |
| Fsp3: | 0.143 | |
| Number of carbons: | 42 | |