| CAS Number | 22029-09-0 |
| Catalog Number | AG00CBLU(AGN-PC-0QYM0W) |
| Chemical Name | N-[3,4,7-Trimethyl-6-(1-methylethyl)-2,5,8-trioxo-1,4,7-triazacyclododecan-9-yl]-2,4,6-octatrienamide |
| IUPAC Name | (2E,4E,6E)-N-(3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl)octa-2,4,6-trienamide |
| InChI | InChI=1S/C23H36N4O4/c1-7-8-9-10-11-14-19(28)25-18-13-12-15-24-21(29)17(4)26(5)23(31)20(16(2)3)27(6)22(18)30/h7-11,14,16-18,20H,12-13,15H2,1-6H3,(H,24,29)(H,25,28)/b8-7+,10-9+,14-11+ |
| InChI Key | JBIZFCHJQXSVKL-WTAPOLBCSA-N |
| Molecular Formula | C23H36N4O4 |
| Molecular Weight | 432.5563 |
| SMILES | C/C=C/C=C/C=C/C(=O)N[C@H]1CCCNC(=O)[C@@H](N(C(=O)[C@@H](N(C1=O)C)C(C)C)C)C |
| Synonyms | 22029-09-0,
Aspochracin,
JBIZFCHJQXSVKL-WTAPOLBCSA-N,
N-[3,4,7-Trimethyl-6- -2,5,8-trioxo-1,4,7-triazacyclododecan-9-yl]-2,4,6-octatrienamide,
|
| Complexity | 742 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 3 |
| Exact Mass | 432.274g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 432.565g/mol |
| Monoisotopic Mass | 432.274g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 98.8A^2 |
| Undefined Atom Stereocenter Count | 3 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number