Showing Metabocard for (7R)-7-(5-carboxy-5-oxopentanamido)deacetylcephalosporanate (BASm0002778)
| Common Name | (7r)-7-(5-carboxy-5-oxopentanamido)deacetylcephalosporanate |
|---|---|
| Description | This compound belongs to the family of N-acyl-alpha Amino Acids and Derivatives. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom. |
| Structure | |
| Molecular Formula | C16H18N2O9S |
| Average Mass | 414.38700 |
| Monoisotopic Mass | 414.07330 |
| IUPAC Name | (6R,7R)-3-[(acetyloxy)methyl]-7-[(5-carboxy-1-hydroxy-5-oxopentylidene)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Traditional Name | (6r,7r)-3-[(acetyloxy)methyl]-7-[(5-carboxy-1-hydroxy-5-oxopentylidene)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| CAS Registry Number | Not Available |
| SMILES | CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCCC(=O)C(=O)[O-])[C@H]2SC1 |
| InChI Identifier | InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/t11-,14-/m1/s1 |
| InChI Key | UKRMDFPJXIVYCZ-BXUZGUMPSA-N |
| CHEBI ID | CHEBI:57536 |
| HMDB ID | HMDB0060316 |
| State | Not Available |
| Water Solubility | 1.52e-01 g/l |
| logP | -0.15 |
| logS | -3.43 |
| pKa (Strongest Acidic) | 2.79 |
| pKa (Strongest Basic) | 0.39 |
| Hydrogen Acceptor Count | 9 |
| Hydrogen Donor Count | 3 |
| Polar Surface Area | 170.87 Ų |
| Rotatable Bond Count | 10 |
| Physiological Charge | -1 |
| Formal Charge | 0 |
| Refractivity | 93.54 m³·mol⁻¹ |
| Polarizability | 39.35 |