6-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]hexanoic acid

• ChemBase ID: 216853
• Molecular Formular: C26H33NO7
• Molecular Mass: 471.54272
• Monoisotopic Mass: 471.2257024
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NCCCCCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2)NCCCCCC(=O)O
• InChI: InChI=1S/C26H33NO7/c1-26(2)12-11-18-19(34-26)14-20(32-15-21(28)27-13-7-3-4-10-22(29)30)23-16-8-5-6-9-17(16)25(31)33-24(18)23/h14H,3-13,15H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: HFFGGVYPAJZOBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]hexanoic acid
• IUPAC Traditional name: 6-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164272763
• PubChem CID: 16407037

CALCULATED PROPERTIES

• Acid pKa: 4.3719587
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3999798
• LogD (pH = 7.4): 0.6480345
• Log P: 3.557494
• Molar Refractivity: 125.026 cm^3
• Polarizability: 48.600746 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds