| CAS Number | 1132653-79-2 |
| Catalog Number | AG01EP8K(AGN-PC-0WAGMO) |
| Chemical Name | N-[(4-chlorophenyl)methyl]-5,12-dioxo-2R-phenyl-1-oxa-4-azacyclododec-8E-ene-6S-acetamide |
| IUPAC Name | N-[(4-chlorophenyl)methyl]-2-[(2R,6S,8Z)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide |
| InChI | InChI=1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-27-23(29)15-20-9-5-2-6-10-24(30)32-22(17-28-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,29)(H,28,31)/b5-2-/t20-,22-/m0/s1 |
| InChI Key | DRDSZZCLAHXSAE-NRRFMEMISA-N |
| MDL Number | MFCD28899414 |
| Molecular Formula | C25H27ClN2O4 |
| Molecular Weight | 454.9459 |
| SMILES | O=C1[C@H](CC(NCC2=CC=C(Cl)C=C2)=O)C/C=C/CCC(O[C@@H](CN1)C3=CC=CC=C3)=O |
| Synonyms | 1132653-79-2,
CHEBI:94175,
J-002930,
N-[(4-chlorophenyl)methyl]-5,12-dioxo-2R-phenyl-1-oxa-4-azacyclododec-8E-ene-6S-acetamide,
Robotnikinin,
|
| Complexity | 654 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 454.166g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 454.951g/mol |
| Monoisotopic Mass | 454.166g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 84.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number