HuagongsheHuagongshe Chemistry Print Report · For research reference only
Cyclo-cadagac
Cyclocadagac · Cyclo-cadagac · Cyclo cadagac · cyclo(N-acetylcysteinyl-asparaginyl-dimethylthioprolyl-(4-aminomethyl)phenylalanyl-glycyl-aspartyl-cysteine)
Identifiers & Physical Properties
| CAS No. | 143084-70-2 |
|---|---|
| Molecular formula | C33H45N9O12S3 |
| Average molar mass | 856 g/mol |
| Monoisotopic mass | 855.23498143 g/mol |
| SMILES | CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N(C(=O)[C@H](CC(=O)O)NC(=O)C=NC(=O)[C@@H](N)CC1=CC(C)(C)C(N)(C(=O)C2NCCS2)C=C1)[C@@H](C=S)C(=O)O |
| InChIKey | UDZHUQMVVWWJPN-MMPMNOHVSA-N |
| PubChem CID | 3083373 |
Chemical & Physical Properties
| XLogP | -8.1 |
|---|---|
| Topological polar surface area | 411 |
| Hydrogen bond donors | 10 |
| Hydrogen bond acceptors | 18 |
| Rotatable bonds | 20 |
| Heavy atoms | 57 |
| Formal charge | 0 |
| Complexity | 1,770 |