2-{2-[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]acetamido}acetic acid

• ChemBase ID: 218806
• Molecular Formular: C24H28N2O8
• Molecular Mass: 472.48772
• Monoisotopic Mass: 472.18456587
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NCC(=O)NCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C24H28N2O8/c1-24(2)8-7-15-16(34-24)9-17(32-12-19(28)25-10-18(27)26-11-20(29)30)21-13-5-3-4-6-14(13)23(31)33-22(15)21/h9H,3-8,10-12H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)
• InChIKey: JJEUAQBAJYFXKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274716
• PubChem CID: 16408753

CALCULATED PROPERTIES

• Acid pKa: 3.3186436
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.1277488
• LogD (pH = 7.4): -2.3846927
• Log P: 1.0373993
• Molar Refractivity: 119.1731 cm^3
• Polarizability: 46.218052 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