1-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetyl)piperidine-4-carboxylic acid

• ChemBase ID: 198413
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCC(C(=O)O)CC1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C25H27NO6/c1-13-17-11-19-16-5-3-4-6-20(16)31-23(19)14(2)22(17)32-25(30)18(13)12-21(27)26-9-7-15(8-10-26)24(28)29/h11,15H,3-10,12H2,1-2H3,(H,28,29)
• InChIKey: DETDCEPNJOGBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetyl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164254323
• PubChem CID: 1802294

CALCULATED PROPERTIES

• Acid pKa: 3.8330822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5347891
• LogD (pH = 7.4): -0.041834813
• Log P: 3.2050445
• Molar Refractivity: 117.8476 cm^3
• Polarizability: 45.90367 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds