| CAS Number | 102772-66-7 |
| Catalog Number | AG008WNH(AGN-PC-0ORTFC) |
| Chemical Name | Ceftazidime t-Butyl Ester |
| EC Number | 600-349-4 |
| IUPAC Name | (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate |
| InChI | InChI=1S/C26H30N6O7S2/c1-25(2,3)38-23(37)26(4,5)39-30-16(15-13-41-24(27)28-15)19(33)29-17-20(34)32-18(22(35)36)14(12-40-21(17)32)11-31-9-7-6-8-10-31/h6-10,13,17,21H,11-12H2,1-5H3,(H3-,27,28,29,33,35,36)/b30-16-/t17-,21-/m1/s1 |
| InChI Key | KRTGQDGIPNXUGP-ZLQBWVSZSA-N |
| MDL Number | MFCD21363485 |
| Molecular Formula | C26H30N6O7S2 |
| Molecular Weight | 602.6824 |
| SMILES | CC(C)(C)OC(=O)C(C)(C)ON=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccccc3)c4csc(N)n4 |
| UNII | 31XYW5AKQK |
| Synonyms | Ceftazidime t-Butyl Ester,
tert-Butyl ceftazidime,
UNII-31XYW5AKQK,
102772-66-7,
31XYW5AKQK,
Ceftazidime Impurity E,
SCHEMBL9640914,
DTXSID00145501,
1-[[(6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-2-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridinium Inner Salt,
|
| Complexity | 1130 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 602.162g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 602.681g/mol |
| Monoisotopic Mass | 602.162g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 234A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number