3-(4-chlorophenyl)-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)propanoic acid

• ChemBase ID: 199894
• Molecular Formular: C27H24ClNO6
• Molecular Mass: 493.93556
• Monoisotopic Mass: 493.12921517
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C27H24ClNO6/c1-14-18-11-20-17-4-2-3-5-22(17)34-24(20)13-23(18)35-27(33)19(14)12-25(30)29-21(26(31)32)10-15-6-8-16(28)9-7-15/h6-9,11,13,21H,2-5,10,12H2,1H3,(H,29,30)(H,31,32)
• InChIKey: IOKGKEXRFCFVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164255804
• PubChem CID: 3678863

CALCULATED PROPERTIES

• Acid pKa: 3.497238
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.707623
• LogD (pH = 7.4): 1.3257462
• Log P: 4.701955
• Molar Refractivity: 129.5301 cm^3
• Polarizability: 50.804485 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds