| CAS Number | 958001-61-1 |
| Catalog Number | AG01CBFF(AGN-PC-0WP03Q) |
| Chemical Name | Desacetyl Cefathiamidine |
| IUPAC Name | (6R,7R)-7-[[2-[N,N'-di(propan-2-yl)carbamimidoyl]sulfanylacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| InChI | InChI=1S/C17H26N4O5S2/c1-8(2)18-17(19-9(3)4)28-7-11(23)20-12-14(24)21-13(16(25)26)10(5-22)6-27-15(12)21/h8-9,12,15,22H,5-7H2,1-4H3,(H,18,19)(H,20,23)(H,25,26)/t12-,15-/m1/s1 |
| InChI Key | QADCFKFWDVDMNO-IUODEOHRSA-N |
| MDL Number | MFCD24386614 |
| Molecular Formula | C17H26N4O5S2 |
| Molecular Weight | 430.5421 |
| SMILES | CC(C)NC(=N/C(C)C)SCC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CO |
| Synonyms | 958001-61-1,
Desacetyl Cefathiamidine,
ACN-045468,
(6R,7R)-7-(2-((E)-N,N'-diisopropylcarbamimidoylthio)acetamido)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,
|
| Complexity | 708 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 430.134g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 430.538g/mol |
| Monoisotopic Mass | 430.134g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 182A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number