12-Hydroxydehydroabietic Acid
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL523920 | |
| PubChem: | 13370050 | |
| IUPAC: | (1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid | |
| Standard InChI: | InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,19-,20-/m1/s1 | |
| Standard InChI Key: | AYDJDNNMKHXZOQ-MISYRCLQSA-N | |
| SMILES: | CC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CCC[C@@]3(C)C(=O)O)C | |
Molecular propeties
| ||
| AlogP: | 4.61 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 3 | |
| Molecular Weight: | 316.2 | |
| Topological polar surface area: | 57.5 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.65 | |
| Number of carbons: | 20 | |