[(3S,3Ar,4S,9As,9Br)-3,6,9-Trimethyl-2,7-Dioxo-3,3A,4,5,9A,9B-Hexahydroazuleno[4,5-B]Furan-4-Yl] Acetate
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2087220 | |
| PubChem: | 3083923 | |
| IUPAC: | [(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate | |
| Standard InChI: | InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,9,12,14-16H,6H2,1-4H3/t9-,12-,14-,15+,16+/m0/s1 | |
| Standard InChI Key: | QONYNSMAVSRIRD-UPQAZBFISA-N | |
| SMILES: | CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C | |
Molecular propeties
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| AlogP: | 1.96 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 3 | |
| Molecular Weight: | 304.13 | |
| Topological polar surface area: | 69.7 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.529 | |
| Number of carbons: | 17 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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