| CAS Number | 1315481-36-7 |
| Catalog Number | AG009EFC |
| Chemical Name | (6R,7S)-7-[[(2R)-2-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]aMino]-2-(4-hydroxyphenyl)acetyl]aMino]-3-[[(1-Methyl-1H-tetrazol-5-yl)thio]Methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid |
| IUPAC Name | (6R,7S)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| InChI | InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16+,22-/m1/s1 |
| InChI Key | GCFBRXLSHGKWDP-ZMPRRUGASA-N |
| Molecular Formula | C25H27N9O8S2 |
| Molecular Weight | 645.6674 |
| SMILES | CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c1ccc(cc1)O)C(=O)N[C@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C |
| Synonyms | AC1OFCHP,
1315481-36-7,
(6R,7S)-Cefoperazone,
(6R,7S)-7-[[(2R)-2-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid,
Cefoperazone Impurity F,
CHEBI:95224,
DTXSID40427575,
ZINC3830430,
FT-0664432,
(6R,7S)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,
cefoperazone,
CID7048630,
|
| Complexity | 1250 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 645.142g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 44 |
| Hydrogen Bond Acceptor Count | 13 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 645.666g/mol |
| Monoisotopic Mass | 645.142g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 271A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number