| CAS Number | 251441-94-8 |
| Catalog Number | AG01EO0L(AGN-PC-3H4655) |
| Chemical Name | (Z)-Viaminate |
| IUPAC Name | ethyl 4-[[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]benzoate |
| InChI | InChI=1S/C29H37NO3/c1-7-33-28(32)24-14-16-25(17-15-24)30-27(31)20-22(3)11-8-10-21(2)13-18-26-23(4)12-9-19-29(26,5)6/h8,10-11,13-18,20H,7,9,12,19H2,1-6H3,(H,30,31)/b11-8+,18-13+,21-10+,22-20- |
| InChI Key | VRSMJNVXOITYPE-XWJHKTRCSA-N |
| MDL Number | MFCD31706231 |
| Molecular Formula | C29H37NO3 |
| Molecular Weight | 447.6090 |
| SMILES | C(NC1=CC=C(C(OCC)=O)C=C1)(=O)/C=C(C=CC=C(C=CC1C(C)(C)CCCC=1C)/C)/C |
| Synonyms | 13-cis-N-[4-(Ethoxycarbonyl)phenyl]retinamide,
HY-112077,
CS-0043287,
251441-94-8,
|
| Complexity | 846 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 4 |
| Exact Mass | 447.277g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 447.619g/mol |
| Monoisotopic Mass | 447.277g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 55.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 7.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number