| CAS Number | 74228-11-8 |
| Catalog Number | AG00FDUP(AGN-PC-0WBMMZ) |
| Chemical Name | S-Decyanomethyl-S-(1-methyl-1H-tetrazol-5-yl) Cefmetazole |
| IUPAC Name | (6R,7S)-7-methoxy-7-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]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/C15H18N10O5S3/c1-23-13(17-19-21-23)32-5-7-4-31-12-15(30-3,11(29)25(12)9(7)10(27)28)16-8(26)6-33-14-18-20-22-24(14)2/h12H,4-6H2,1-3H3,(H,16,26)(H,27,28)/t12-,15+/m1/s1 |
| InChI Key | KQMPASGWEJSRBK-DOMZBBRYSA-N |
| MDL Number | MFCD24386619 |
| Molecular Formula | C15H17N10NaO5S3 |
| Molecular Weight | 536.5443 |
| SMILES | O=C1[C@](NC(CSC2=NN=NN2C)=O)(OC)[C@@]3([H])SCC(CSC4=NN=NN4C)=C(C(O[Na])=O)N31 |
| Synonyms | 74228-11-8,
S-Decyanomethyl-S-(1-methyl-1H-tetrazol-5-yl) Cefmetazole,
DTXSID30747431,
ZINC65739624,
ACN-045454,
FT-0665560,
(6R,7S)-7-methoxy-7-(2-(1-methyl-1H-tetrazol-5-ylthio)acetamido)-3-((1-methyl-1H-tetrazol-5-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,
(6R,7S)-7-Methoxy-7-{2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]acetamido}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,
(6R-cis)-7-Methoxy-7-[[[(1-methyl-1H-tetrazol-5-yl)thio]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,
KQMPASGWEJSRBK-DOMZBBRYSA-N,
|
| Complexity | 851 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 514.062g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 14 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 514.554g/mol |
| Monoisotopic Mass | 514.062g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 259A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number