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

• ChemBase ID: 183127
• 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)(C(C)C)CC)SC(C2C(=O)[O-])(C)C.[Na+]
• Canonical SMILES: CCC(C(=O)NC1C(=O)N2C1SC(C2C(=O)[O-])(C)C)(C(C)C)OC1CC(C)CCC1C(C)C.[Na+]
• InChI: InChI=1S/C25H42N2O5S.Na/c1-9-25(14(4)5,32-17-12-15(6)10-11-16(17)13(2)3)23(31)26-18-20(28)27-19(22(29)30)24(7,8)33-21(18)27;/h13-19,21H,9-12H2,1-8H3,(H,26,31)(H,29,30);/q;+1/p-1
• InChIKey: CSFOVGDYLHLZON-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239037
• PubChem CID: 42648521

CALCULATED PROPERTIES

• Acid pKa: 3.3409712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5227087
• LogD (pH = 7.4): 1.2495141
• Log P: 4.6666145
• Molar Refractivity: 139.0072 cm^3
• Polarizability: 51.202797 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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