(6R,7R)-7-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; sulfuric acid

• ChemBase ID: 72644
• Molecular Formular: C19H24N8O10S3
• Molecular Mass: 620.63646
• Monoisotopic Mass: 620.07775201
• SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N/OC)/c1nc(sc1)N)C(=O)O)Cn1ccc(=N)n1CCO.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.OCCn1c(=N)ccn1CC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)/C(=N/OC)/c1csc(n1)N
• InChI: InChI=1S/C19H22N8O6S2.H2O4S/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28;1-5(2,3)4/h2-3,8,13,17,20,28H,4-7H2,1H3,(H2,21,22)(H,23,29)(H,31,32);(H2,1,2,3,4)/b20-11?,24-12+;/t13-,17-;/m1./s1
• InChIKey: LZOLCSVRFKCSEM-VIPNVKMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R,7R)-7-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; sulfuric acid
• IUPAC Traditional name: (6R,7R)-7-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[2-(2-hydroxyethyl)-3-iminopyrazol-1-yl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; sulfuric acid
• Synonyms: Cefoselis sulfate

Database IDs

• CAS Number: 122841-12-7
• PubChem SID: 162037569
• PubChem CID: 24846633

CALCULATED PROPERTIES

• Acid pKa: 3.7381945
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): -3.6226285
• LogD (pH = 7.4): -3.6465704
• Log P: -3.618924
• Molar Refractivity: 137.2799 cm^3
• Polarizability: 47.4342 Å^3
• Polar Surface Area: 197.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: Sulfate

DETAILS

Selleck Chemicals - S1371

Research Area: Infection
Biological Activity:
Cefoselis sulfate is a stable cephalosporin for BETA-lactamase. The drug shows antimicrobial activity for a wide range of bacteria including Pseudomonas.