[(1S,2R,4S,5R,6S,7R,8S,9R,12R)-4,5,12-Triacetyloxy-7,8-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL509087 | |
| PubChem: | 24898243 | |
| IUPAC: | [(1S,2R,4S,5R,6S,7R,8S,9R,12R)-4,5,12-Triacetyloxy-7,8-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate | |
| Standard InChI: | InChI=1S/C42H44O13/c1-24-22-31(50-25(2)43)34(51-26(3)44)41(23-49-37(46)28-16-10-7-11-17-28)36(54-39(48)30-20-14-9-15-21-30)33(53-38(47)29-18-12-8-13-19-29)32-35(52-27(4)45)42(24,41)55-40(32,5)6/h7-21,24,31-36H,22-23H2,1-6H3/t24-,31+,32-,33+,34+,35-,36+,41+,42-/m1/s1 | |
| Standard InChI Key: | BFFBXPBHYOLSOD-LTAVTJKKSA-N | |
| SMILES: | CC(=O)O[C@H]1C[C@@H](C)[C@@]23[C@]([C@H]1OC(=O)C)(COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H]([C@H]([C@H]3OC(=O)C)C(O2)(C)C)OC(=O)c1ccccc1 | |
Molecular propeties
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| AlogP: | 5.29 | |
|---|---|---|
| Hydrogen bonds acceptors: | 13 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 10 | |
| Number of rings: | 6 | |
| Molecular Weight: | 756.28 | |
| Topological polar surface area: | 167 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.429 | |
| Number of carbons: | 42 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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