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

• ChemBase ID: 198412
• Molecular Formular: C29H28ClNO6
• Molecular Mass: 521.98872
• Monoisotopic Mass: 521.1605153
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C29H28ClNO6/c1-15-19(11-12-25(32)31-23(28(33)34)13-17-7-9-18(30)10-8-17)29(35)37-26-16(2)27-22(14-21(15)26)20-5-3-4-6-24(20)36-27/h7-10,14,23H,3-6,11-13H2,1-2H3,(H,31,32)(H,33,34)
• InChIKey: DOEHKINEFWIDDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254322
• PubChem CID: 5225852

CALCULATED PROPERTIES

• Acid pKa: 3.5225153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.689908
• LogD (pH = 7.4): 2.2914011
• Log P: 5.659945
• Molar Refractivity: 139.1723 cm^3
• Polarizability: 54.403957 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