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]butanoic acid

• ChemBase ID: 219733
• Molecular Formular: C24H29NO7
• Molecular Mass: 443.48956
• Monoisotopic Mass: 443.19440227
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NC(C(=O)O)CC)OC(CC1)(C)C
• Canonical SMILES: CCC(C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C24H29NO7/c1-4-16(22(27)28)25-19(26)12-30-18-11-17-15(9-10-24(2,3)32-17)21-20(18)13-7-5-6-8-14(13)23(29)31-21/h11,16H,4-10,12H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: CXKKYPSGMPPLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC 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]butanoic 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]butanoic acid

Database IDs

• PubChem SID: 164275643
• PubChem CID: 16409625

CALCULATED PROPERTIES

• Acid pKa: 2.9825838
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7555463
• LogD (pH = 7.4): -0.24265485
• Log P: 3.2339692
• Molar Refractivity: 115.3875 cm^3
• Polarizability: 44.935863 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