HuagongsheHuagongshe Chemistry Print Report · For research reference only
Verruculogen TR 2
TR-2TOXIN · TR-2 mycotoxin · 5H,14H-Pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione, 1,2,3,5a,6,11,12,14a-octahydro-5a,6-dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-, (5aR,6S,12S,14aS)-
Identifiers & Physical Properties
| CAS No. | 51177-07-2 |
|---|---|
| Molecular formula | C22H27N3O6 |
| Average molar mass | 429.5 g/mol |
| Monoisotopic mass | 429.18998559 g/mol |
| SMILES | COc1ccc2c3c([nH]c2c1)[C@H](CC(C)(C)O)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O |
| InChIKey | PIWNJAZCHHBADQ-MECALSEWSA-N |
| PubChem CID | 100721 |
| ChEBI | CHEBI:222639 |
| DTXSID | DTXSID901017899 |
Chemical & Physical Properties
| XLogP | -0.3 |
|---|---|
| Topological polar surface area | 126 |
| Hydrogen bond donors | 4 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 3 |
| Heavy atoms | 31 |
| Formal charge | 0 |
| Complexity | 776 |
| FDA UNII | RTC582PPE3 |