3-[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]propanoic acid

• ChemBase ID: 216407
• Molecular Formular: C22H25NO7
• Molecular Mass: 415.4364
• Monoisotopic Mass: 415.16310215
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NCCC(=O)O
• InChI: InChI=1S/C22H25NO7/c1-22(2)8-6-14-15(30-22)10-16(28-11-17(24)23-9-7-18(25)26)19-12-4-3-5-13(12)21(27)29-20(14)19/h10H,3-9,11H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: NDSPHTHXHQWVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[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]propanoic acid
• IUPAC Traditional name: 3-[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]propanoic acid

Database IDs

• PubChem SID: 164272317
• PubChem CID: 8016087

CALCULATED PROPERTIES

• Acid pKa: 3.500865
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.05571652
• LogD (pH = 7.4): -1.4400004
• Log P: 1.9351267
• Molar Refractivity: 106.468 cm^3
• Polarizability: 41.275227 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