3-(4-chlorophenyl)-2-(2-{2,7-dimethyl-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: 199173
• Molecular Formular: C28H26ClNO6
• Molecular Mass: 507.96214
• Monoisotopic Mass: 507.14486524
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C28H26ClNO6/c1-14-19-12-21-18-5-3-4-6-23(18)35-26(21)15(2)25(19)36-28(34)20(14)13-24(31)30-22(27(32)33)11-16-7-9-17(29)10-8-16/h7-10,12,22H,3-6,11,13H2,1-2H3,(H,30,31)(H,32,33)
• InChIKey: WSLXIYKLPSHGLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-(2-{2,7-dimethyl-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-{2,7-dimethyl-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: 164255083
• PubChem CID: 3823243

CALCULATED PROPERTIES

• Acid pKa: 3.507895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2312913
• LogD (pH = 7.4): 1.8423634
• Log P: 5.2153764
• Molar Refractivity: 134.5713 cm^3
• Polarizability: 52.566887 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds