4-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]butanoic acid

• ChemBase ID: 216265
• Molecular Formular: C23H27NO7
• Molecular Mass: 429.46298
• Monoisotopic Mass: 429.17875221
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NCCCC(=O)O
• InChI: InChI=1S/C23H27NO7/c1-23(2)9-8-15-16(31-23)11-17(29-12-18(25)24-10-4-7-19(26)27)20-13-5-3-6-14(13)22(28)30-21(15)20/h11H,3-10,12H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: QWFREOFWFFDHSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]butanoic acid
• IUPAC Traditional name: 4-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetamido]butanoic acid

Database IDs

• PubChem SID: 164272175
• PubChem CID: 16406668

CALCULATED PROPERTIES

• Acid pKa: 3.7468061
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.47020394
• LogD (pH = 7.4): -1.0622182
• Log P: 2.2237878
• Molar Refractivity: 111.223 cm^3
• Polarizability: 43.104958 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