1-[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)acetyl]piperidine-3-carboxylic acid

• ChemBase ID: 217764
• Molecular Formular: C25H29NO7
• Molecular Mass: 455.50026
• Monoisotopic Mass: 455.19440227
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)N2CC(C(=O)O)CCC2)OC(CC1)(C)C
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C25H29NO7/c1-25(2)9-8-17-18(33-25)11-19(21-15-6-3-7-16(15)24(30)32-22(17)21)31-13-20(27)26-10-4-5-14(12-26)23(28)29/h11,14H,3-10,12-13H2,1-2H3,(H,28,29)
• InChIKey: QPSPEZZJMQSOLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[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)acetyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[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)acetyl]piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 164273674
• PubChem CID: 16407760

CALCULATED PROPERTIES

• Acid pKa: 3.655752
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.83127844
• LogD (pH = 7.4): -0.64993703
• Log P: 2.6728246
• Molar Refractivity: 118.8086 cm^3
• Polarizability: 46.052006 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds