[(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-Triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL364252 | |
| PubChem: | 14414924 | |
| IUPAC: | [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate | |
| Standard InChI: | InChI=1S/C30H38O11/c1-16-13-23(37-18(3)32)26(39-20(5)34)29(15-36-17(2)31)24(40-27(35)21-11-9-8-10-12-21)14-22-25(38-19(4)33)30(16,29)41-28(22,6)7/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22-,23+,24+,25-,26+,29-,30-/m1/s1 | |
| Standard InChI Key: | PBBYYGCXAHKQFJ-YLMNRMNTSA-N | |
| SMILES: | CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@H](C[C@@H]([C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C | |
Molecular propeties
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| AlogP: | 3.16 | |
|---|---|---|
| Hydrogen bonds acceptors: | 11 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 7 | |
| Number of rings: | 4 | |
| Molecular Weight: | 574.24 | |
| Topological polar surface area: | 141 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.633 | |
| Number of carbons: | 30 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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