1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridin-1-ium hydrogen sulfate

• ChemBase ID: 293665
• Molecular Formular: C22H24N6O9S3
• Molecular Mass: 612.65576
• Monoisotopic Mass: 612.07668938
• SMILES: O=C1[C@@H](NC(=O)/C(=N\OC)/c2csc(N)n2)[C@H]2SCC(=C(C(=O)O)N12)C[n+]1cccc2c1CCC2.[O-]S(=O)(=O)O
• Canonical SMILES: [O-]S(=O)(=O)O.CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[n+]1cccc2c1CCC2)/c1csc(n1)N
• InChI: InChI=1S/C22H22N6O5S2.H2O4S/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27;1-5(2,3)4/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32);(H2,1,2,3,4)/b26-15-;/t16-,20-;/m1./s1
• InChIKey: RKTNPKZEPLCLSF-QHBKFCFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridin-1-ium hydrogen sulfate
• IUPAC Traditional name: 1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridin-1-ium hydrogensulfate
• Synonyms: Cefpirome sulfate

Database IDs

• CAS Number: 98753-19-6
• MDL Number: MFCD11864966
• PubChem SID: 180679196
• PubChem CID: 9960551

CALCULATED PROPERTIES

• Acid pKa: 3.0890388
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.6693666
• LogD (pH = 7.4): -3.654118
• Log P: -3.9704733
• Molar Refractivity: 130.4589 cm^3
• Polarizability: 48.98667 Å^3
• Polar Surface Area: 151.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%