sodium 3,3-dimethyl-6-(2-methyl-2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}hexanamido)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase ID: 180651
• Molecular Formular: C25H41N2NaO5S
• Molecular Mass: 504.65821
• Monoisotopic Mass: 504.2633877
• SMILES: N12C(C(C1=O)NC(=O)C(OC1C(CCC(C1)C)C(C)C)(CCCC)C)SC(C2C(=O)[O-])(C)C.[Na+]
• Canonical SMILES: CCCCC(C(=O)NC1C(=O)N2C1SC(C2C(=O)[O-])(C)C)(OC1CC(C)CCC1C(C)C)C.[Na+]
• InChI: InChI=1S/C25H42N2O5S.Na/c1-8-9-12-25(7,32-17-13-15(4)10-11-16(17)14(2)3)23(31)26-18-20(28)27-19(22(29)30)24(5,6)33-21(18)27;/h14-19,21H,8-13H2,1-7H3,(H,26,31)(H,29,30);/q;+1/p-1
• InChIKey: JRXJUNBQYBDOHW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,3-dimethyl-6-(2-methyl-2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}hexanamido)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC Traditional name: sodium 6-{2-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-methylhexanamido}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Database IDs

• PubChem SID: 164236561
• PubChem CID: 42648502

CALCULATED PROPERTIES

• Acid pKa: 3.4922001
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6690843
• LogD (pH = 7.4): 1.2905513
• Log P: 4.6682568
• Molar Refractivity: 139.2136 cm^3
• Polarizability: 51.202797 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Na+
• Description: Stereoisomers
• Classification: Rare Derivatives of Natural Compounds