sodium (6R,7R)-7-[(2R)-2-(4-hydroxyphenyl)-3-oxo-3-(sodiooxy)propanamido]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

• ChemBase ID: 313110
• Molecular Formular: C20H18N6Na2O9S
• Molecular Mass: 564.43626
• Monoisotopic Mass: 564.06513575
• SMILES: c1(ccc(cc1)[C@H](C(=O)N[C@]1([C@@H]2N(C1=O)C(=C(CO2)CSc1nnnn1C)C(=O)O[Na])OC)C(=O)O[Na])O
• Canonical SMILES: [Na]OC(=O)C1=C(CO[C@H]2N1C(=O)[C@@]2(OC)NC(=O)[C@@H](c1ccc(cc1)O)C(=O)O[Na])CSc1nnnn1C
• InChI: InChI=1S/C20H20N6O9S.2Na/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9;;/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32);;/q;2*+1/p-2/t12-,18-,20+;;/m1../s1
• InChIKey: GRIXGZQULWMCLU-GDUWRUPCSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (6R,7R)-7-[(2R)-2-(4-hydroxyphenyl)-3-oxo-3-(sodiooxy)propanamido]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• IUPAC Traditional name: sodium (6R,7R)-7-[(2R)-2-(4-hydroxyphenyl)-3-oxo-3-(sodiooxy)propanamido]-7-methoxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• Synonyms: Latamoxef Disodium; moxalactam disodium

Database IDs

• CAS Number: 64953-12-4

CALCULATED PROPERTIES

• Acid pKa: 9.417031
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 1.3918481
• LogD (pH = 7.4): 1.3877932
• Log P: 1.3919
• Molar Refractivity: 131.8489 cm^3
• Polarizability: 49.90538 Å^3
• Polar Surface Area: 184.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: disodium