HuagongsheHuagongshe Chemistry Print Report · For research reference only
Cinerubin X
cinerubin X · 1-Naphthacenecarboxylic acid, 4-[[(2R,5S,6S)-5-[[2,6-dideoxy-4-O-[(2R,6S)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl]oxy]tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-, methyl ester, (1R,2R,4S)-
Identifiers & Physical Properties
| CAS No. | 104700-84-7 |
|---|---|
| Molecular formula | C40H48O16 |
| Average molar mass | 784.8 g/mol |
| Monoisotopic mass | 784.29423544 g/mol |
| SMILES | CCC1(O)CC(OC2CCC(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC |
| InChIKey | MOJNCDRIHYDVBS-UHFFFAOYSA-N |
| PubChem CID | 196607 |
| DTXSID | DTXSID60909141 |
Chemical & Physical Properties
| XLogP | 4.3 |
|---|---|
| Topological polar surface area | 234 |
| Hydrogen bond donors | 5 |
| Hydrogen bond acceptors | 16 |
| Rotatable bonds | 9 |
| Heavy atoms | 56 |
| Formal charge | 0 |
| Complexity | 1,480 |
| Boiling point | 904.4±65.0 °C(Predicted) |
| Density | 1.48±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 6.20±0.70(Predicted) |