2-{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]acetamido}acetic acid

• ChemBase ID: 216296
• Molecular Formular: C23H26N2O8
• Molecular Mass: 458.46114
• Monoisotopic Mass: 458.1689158
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCC(=O)NCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C23H26N2O8/c1-23(2)7-6-14-15(33-23)8-16(20-12-4-3-5-13(12)22(30)32-21(14)20)31-11-18(27)24-9-17(26)25-10-19(28)29/h8H,3-7,9-11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)
• InChIKey: GQTIAAJCSVJETR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{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]acetamido}acetic 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]acetamido}acetic acid

Database IDs

• PubChem SID: 164272206
• PubChem CID: 16406689

CALCULATED PROPERTIES

• Acid pKa: 3.3186417
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.5723194
• LogD (pH = 7.4): -2.8292625
• Log P: 0.59283066
• Molar Refractivity: 114.5721 cm^3
• Polarizability: 44.392113 Å^3
• Polar Surface Area: 140.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds