3-(4-chlorophenyl)-2-(3-{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}propanamido)propanoic acid

• ChemBase ID: 201337
• Molecular Formular: C28H26ClNO6
• Molecular Mass: 507.96214
• Monoisotopic Mass: 507.14486524
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C28H26ClNO6/c1-15-18(10-11-26(31)30-22(27(32)33)12-16-6-8-17(29)9-7-16)28(34)36-24-14-25-21(13-20(15)24)19-4-2-3-5-23(19)35-25/h6-9,13-14,22H,2-5,10-12H2,1H3,(H,30,31)(H,32,33)
• InChIKey: HEKZLQORAIWURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-(3-{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}propanamido)propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-(3-{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}propanamido)propanoic acid

Database IDs

• PubChem SID: 164257247
• PubChem CID: 3678866

CALCULATED PROPERTIES

• Acid pKa: 3.509701
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.164158
• LogD (pH = 7.4): 1.7740527
• Log P: 5.1465235
• Molar Refractivity: 134.1311 cm^3
• Polarizability: 52.641117 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds