[(3R,3aS,5aR,8S,9aS,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,8,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-8-yl] 2-methylbutanoate
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL249455 | |
| PubChem: | 44445516 | |
| IUPAC: | [(3R,3aS,5aR,8S,9aS,9bR)-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,8,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-8-yl] 2-methylbutanoate | |
| Standard InChI: | InChI=1S/C20H28O4/c1-6-11(2)18(21)23-15-8-10-20(5)9-7-14-12(3)19(22)24-17(14)16(20)13(15)4/h8,10-12,14-17H,4,6-7,9H2,1-3,5H3/t11?,12-,14+,15+,16+,17-,20-/m1/s1 | |
| Standard InChI Key: | YIBZJYXCAXREJD-LZKSWPLISA-N | |
| SMILES: | CCC(C(=O)O[C@H]1C=C[C@@]2([C@@H](C1=C)[C@@H]1OC(=O)[C@@H]([C@@H]1CC2)C)C)C | |
Molecular propeties
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| AlogP: | 3.66 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 3 | |
| Molecular Weight: | 332.2 | |
| Topological polar surface area: | 52.6 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.7 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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