2-[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: 216604
• Molecular Formular: C23H27NO7
• Molecular Mass: 429.46298
• Monoisotopic Mass: 429.17875221
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NC(C(=O)O)CC)OC(CC1)(C)C
• Canonical SMILES: CCC(C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C23H27NO7/c1-4-15(21(26)27)24-18(25)11-29-17-10-16-14(8-9-23(2,3)31-16)20-19(17)12-6-5-7-13(12)22(28)30-20/h10,15H,4-9,11H2,1-3H3,(H,24,25)(H,26,27)
• InChIKey: NMURRYPNGNKUPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[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: 2-[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: 164272514
• PubChem CID: 16406878

CALCULATED PROPERTIES

• Acid pKa: 2.982579
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3109734
• LogD (pH = 7.4): -0.68722415
• Log P: 2.7894006
• Molar Refractivity: 110.7865 cm^3
• Polarizability: 43.104958 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds