HuagongsheHuagongshe Chemistry Print Report · For research reference only
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2S,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
2-O-(1,2-O-dipalmitoyl-sn-glycero-3-phospho)inositol · D-chiro-Inositol, 2-[2,3-bis[(1-oxohexadecyl)oxy]propyl hydrogen phosphate], (R)- (9CI)
![[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2S,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate molecular structure](/img/chemical/190859.png)
Identifiers & Physical Properties
| CAS No. | 156925-83-6 |
|---|---|
| Molecular formula | C41H79O13P |
| Average molar mass | 811 g/mol |
| Monoisotopic mass | 810.52582957 g/mol |
| SMILES | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC |
| InChIKey | IBUKXRINTKQBRQ-JGFNFWMDSA-N |
| PubChem CID | 190859 |
| DTXSID | DTXSID70935572 |
Chemical & Physical Properties
| XLogP | 10.2 |
|---|---|
| Topological polar surface area | 210 |
| Hydrogen bond donors | 6 |
| Hydrogen bond acceptors | 13 |
| Rotatable bonds | 38 |
| Heavy atoms | 55 |
| Formal charge | 0 |
| Complexity | 985 |
| Boiling point | 831.4±75.0 °C(Predicted) |
| Density | 1.14±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 1.43±0.50(Predicted) |