4-[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]butanoic acid

• ChemBase ID: 216957
• Molecular Formular: C24H29NO7
• Molecular Mass: 443.48956
• Monoisotopic Mass: 443.19440227
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NCCCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2)NCCCC(=O)O
• InChI: InChI=1S/C24H29NO7/c1-24(2)10-9-16-17(32-24)12-18(30-13-19(26)25-11-5-8-20(27)28)21-14-6-3-4-7-15(14)23(29)31-22(16)21/h12H,3-11,13H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: KYPNVQGZAZFJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[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]butanoic acid
• IUPAC Traditional name: 4-[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]butanoic acid

Database IDs

• PubChem SID: 164272867
• PubChem CID: 16407113

CALCULATED PROPERTIES

• Acid pKa: 3.7468095
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.91477567
• LogD (pH = 7.4): -0.6176481
• Log P: 2.6683564
• Molar Refractivity: 115.824 cm^3
• Polarizability: 44.935863 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds