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

• ChemBase ID: 214524
• Molecular Formular: C27H32ClNO6
• Molecular Mass: 501.99908
• Monoisotopic Mass: 501.19181543
• SMILES: C1(=O)c2c(cc(cc2CCCCCC(=O)CCC[C@@H](O1)C)OCC(=O)Nc1c(Cl)cccc1)OC
• Canonical SMILES: COc1cc(OCC(=O)Nc2ccccc2Cl)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCCCC2
• InChI: InChI=1S/C27H32ClNO6/c1-18-9-8-12-20(30)11-5-3-4-10-19-15-21(16-24(33-2)26(19)27(32)35-18)34-17-25(31)29-23-14-7-6-13-22(23)28/h6-7,13-16,18H,3-5,8-12,17H2,1-2H3,(H,29,31)/t18-/m0/s1
• InChIKey: IDNBYBXHFVFOQP-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270434
• PubChem CID: 16405383

CALCULATED PROPERTIES

• Acid pKa: 11.780621
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.811505
• LogD (pH = 7.4): 5.811488
• Log P: 5.8115053
• Molar Refractivity: 135.3542 cm^3
• Polarizability: 52.016113 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