HuagongsheHuagongshe Chemistry Print Report · For research reference only
14-Epicochlioquinone B
14-epicochlioquinone B · Pyrano[3,2-a]xanthene-8,11-dione, 9-(1,3-dimethyl-2-oxopentyl)-1,2,3,4a,5,6,6a,12,12a,12b-decahydro-3-(1-hydroxy-1-methylethyl)-6a,12b-dimethyl-, [3R-[3α,4aβ,6aβ,9(1S*,3S*),12β,12aβ,12bα]]- (9CI)
Identifiers & Physical Properties
| CAS No. | 157183-69-2 |
|---|---|
| Molecular formula | C28H40O6 |
| Average molar mass | 472.6 g/mol |
| Monoisotopic mass | 472.28248899 g/mol |
| SMILES | CCC(C)C(=O)C(C)C1=CC(=O)C2=C(OC3(C)CCC4OC(C(C)(C)O)CCC4(C)C3C2)C1=O |
| InChIKey | NTPNSKLZWVYKGK-UHFFFAOYSA-N |
| PubChem CID | 190871 |
| DTXSID | DTXSID60935627 |
Chemical & Physical Properties
| XLogP | 3.9 |
|---|---|
| Topological polar surface area | 89.9 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 5 |
| Heavy atoms | 34 |
| Formal charge | 0 |
| Complexity | 973 |