N-(3-fluorophenyl)-2-{[(3S)-14-methoxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-16-yl]oxy}acetamide

• ChemBase ID: 211922
• Molecular Formular: C27H32FNO6
• Molecular Mass: 485.5444832
• Monoisotopic Mass: 485.22136597
• SMILES: C1(=O)c2c(cc(cc2CCCCCC(=O)CCC[C@@H](O1)C)OC)OCC(=O)Nc1cc(F)ccc1
• Canonical SMILES: COc1cc(OCC(=O)Nc2cccc(c2)F)c2c(c1)CCCCCC(=O)CCC[C@@H](OC2=O)C
• InChI: InChI=1S/C27H32FNO6/c1-18-8-6-13-22(30)12-5-3-4-9-19-14-23(33-2)16-24(26(19)27(32)35-18)34-17-25(31)29-21-11-7-10-20(28)15-21/h7,10-11,14-16,18H,3-6,8-9,12-13,17H2,1-2H3,(H,29,31)/t18-/m0/s1
• InChIKey: VERWVYCTKWSCIK-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-2-{[(3S)-14-methoxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-16-yl]oxy}acetamide
• IUPAC Traditional name: N-(3-fluorophenyl)-2-{[(3S)-14-methoxy-3-methyl-1,7-dioxo-4,5,6,8,9,10,11,12-octahydro-3H-2-benzoxacyclotetradecin-16-yl]oxy}acetamide

Database IDs

• PubChem SID: 164267832
• PubChem CID: 16404155

CALCULATED PROPERTIES

• Acid pKa: 12.348788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.3501625
• LogD (pH = 7.4): 5.3501577
• Log P: 5.3501625
• Molar Refractivity: 130.7658 cm^3
• Polarizability: 49.808678 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds