sodium (6R,7R)-7-[2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

• ChemBase ID: 187435
• Molecular Formular: C19H17N6NaO6S2
• Molecular Mass: 512.49465
• Monoisotopic Mass: 512.05486858
• SMILES: N12C(=O)[C@H]([C@H]1SCC(=C2C(=O)[O-])CSc1n(nnn1)C)NC(=O)C(c1ccccc1)OC=O.[Na+]
• Canonical SMILES: O=COC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1C)c1ccccc1.[Na+]
• InChI: InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-1/t12-,14?,17-;/m1./s1
• InChIKey: ICZOIXFFVKYXOM-JBPBWRNESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (6R,7R)-7-[2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• IUPAC Traditional name: sodium (6R,7R)-7-[2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Database IDs

• PubChem SID: 164243345
• PubChem CID: 23669254

CALCULATED PROPERTIES

• Acid pKa: 3.299581
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.7637454
• LogD (pH = 7.4): -3.0067348
• Log P: 0.41951233
• Molar Refractivity: 142.1436 cm^3
• Polarizability: 45.281013 Å^3
• Polar Surface Area: 159.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Derivatives & analogs of Natural Compounds