HuagongsheHuagongshe Chemistry Print Report · For research reference only
Stigmast-5-en-3-ol
C025473 · 3beta-Sitosterol
Identifiers & Physical Properties
| CAS No. | 5779-62-4 |
|---|---|
| Molecular formula | C29H50O |
| Average molar mass | 414.7 g/mol |
| Monoisotopic mass | 414.38616621 g/mol |
| SMILES | CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
| InChIKey | KZJWDPNRJALLNS-BWRKXDIJSA-N |
| PubChem CID | 22012 |
| DTXSID | DTXSID30859124 |
Chemical & Physical Properties
| XLogP | 9.3 |
|---|---|
| Topological polar surface area | 20.2 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 6 |
| Heavy atoms | 30 |
| Formal charge | 0 |
| Complexity | 634 |
| Boiling point | 501.947±19.00 °C(Press: 760.00 Torr)(predicted) |
| Density | 0.977±0.10 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 15.031±0.70(predicted) |
| LogP (partition coefficient) | 10.482 (est) |
| FDA UNII | S347WMO6M4 |