sodium (6R,7R)-3-[(carbamoyloxy)methyl]-7-[(2E)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

• ChemBase ID: 187405
• Molecular Formular: C16H15N4NaO8S
• Molecular Mass: 446.36707
• Monoisotopic Mass: 446.05082874
• SMILES: N12C(=O)[C@H]([C@H]1SCC(=C2C(=O)[O-])COC(=O)N)NC(=O)/C(=N/OC)/c1occc1.[Na+]
• Canonical SMILES: CO/N=C(/C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)N)\c1ccco1.[Na+]
• InChI: InChI=1S/C16H16N4O8S.Na/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20;/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24);/q;+1/p-1/b19-9+;/t10-,14-;/m1./s1
• InChIKey: URDOHUPGIOGTKV-KKVPMTEMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (6R,7R)-3-[(carbamoyloxy)methyl]-7-[(2E)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• IUPAC Traditional name: sodium (6R,7R)-3-[(carbamoyloxy)methyl]-7-[(2E)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Database IDs

• PubChem SID: 164243315
• PubChem CID: 23670319

CALCULATED PROPERTIES

• Acid pKa: 3.14945
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.2276237
• LogD (pH = 7.4): -4.356998
• Log P: -0.9029735
• Molar Refractivity: 108.0029 cm^3
• Polarizability: 37.184486 Å^3
• Polar Surface Area: 176.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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