HuagongsheHuagongshe Chemistry Print Report · For research reference only
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-Tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-13-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate
Taxanine M · TAXININE M(P) · (2β,5α,7β,9α,10β)-2,7,9,10-Tetraacetoxy-5,11-dihydroxy-14-oxo-12,17-epoxytax-4(20)-en-19-ylbenzoate · 1,4-Ethanobenzo[5,6]cycloocta[1,2-c]furan-13-one, 5,9,10,11-tetrakis(acetyloxy)-9a-[(benzoyloxy)methyl]tetradecahydro-7,11a-dihydroxy-1,3a-dimethyl-6-methylene-, (1S,3aR,4R,5R,5aR,7S,9S,9aR,10R,11S,11aR)-
![[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-Tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-13-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate molecular structure](/img/chemical/131908.png)
Identifiers & Physical Properties
| CAS No. | 135730-55-1 |
|---|---|
| Molecular formula | C35H42O14 |
| Average molar mass | 686.7 g/mol |
| Monoisotopic mass | 686.25745601 g/mol |
| SMILES | C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(COC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(O)[C@@]4(C)CO[C@@]3(C)CC(=O)[C@H]4[C@H](OC(C)=O)[C@H]12 |
| InChIKey | NLPSSNXRGVDJMP-NTOIUUNRSA-N |
| PubChem CID | 131908 |
| DTXSID | DTXSID70929133 |
Chemical & Physical Properties
| XLogP | 0.5 |
|---|---|
| Topological polar surface area | 198 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 14 |
| Rotatable bonds | 12 |
| Heavy atoms | 49 |
| Formal charge | 0 |
| Complexity | 1,420 |
| Boiling point | 740.2±60.0 °C(Predicted) |
| Density | 1.37±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 11.62±0.70(Predicted) |
Applications & Uses
Uses
Taxinine M is a Paclitaxel (P132500) related compound. It is used for taxane composition for improving paclitaxel oral bioavailability and application thereof.