(1S,2R)-3-ethoxy-3-oxo-1-phenyl-2-tetradecanamidopropyl tetradecanoate

• ChemBase ID: 181545
• Molecular Formular: C39H67NO5
• Molecular Mass: 629.95298
• Monoisotopic Mass: 629.50192425
• SMILES: [C@@H]([C@@H](OC(=O)CCCCCCCCCCCCC)c1ccccc1)(C(=O)OCC)NC(=O)CCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)N[C@H]([C@H](c1ccccc1)OC(=O)CCCCCCCCCCCCC)C(=O)OCC
• InChI: InChI=1S/C39H67NO5/c1-4-7-9-11-13-15-17-19-21-23-28-32-35(41)40-37(39(43)44-6-3)38(34-30-26-25-27-31-34)45-36(42)33-29-24-22-20-18-16-14-12-10-8-5-2/h25-27,30-31,37-38H,4-24,28-29,32-33H2,1-3H3,(H,40,41)/t37-,38+/m1/s1
• InChIKey: AVHWSUUWPACPIW-AMAPPZPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-3-ethoxy-3-oxo-1-phenyl-2-tetradecanamidopropyl tetradecanoate
• IUPAC Traditional name: (1S,2R)-3-ethoxy-3-oxo-1-phenyl-2-tetradecanamidopropyl tetradecanoate

Database IDs

• PubChem SID: 164237455
• PubChem CID: 16395228

CALCULATED PROPERTIES

• Acid pKa: 12.239955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 12.102875
• LogD (pH = 7.4): 12.10287
• Log P: 12.102876
• Molar Refractivity: 184.9126 cm^3
• Polarizability: 73.84642 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds