1-(3-{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}propanoyl)piperidine-4-carboxylic acid

• ChemBase ID: 201060
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)O)CC1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C26H29NO6/c1-14-17(7-8-22(28)27-11-9-16(10-12-27)25(29)30)26(31)33-23-15(2)24-20(13-19(14)23)18-5-3-4-6-21(18)32-24/h13,16H,3-12H2,1-2H3,(H,29,30)
• InChIKey: SDOLJJQQGLUETC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{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}propanoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-{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}propanoyl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164256970
• PubChem CID: 1758929

CALCULATED PROPERTIES

• Acid pKa: 4.338104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4606192
• LogD (pH = 7.4): 0.7146663
• Log P: 3.6496131
• Molar Refractivity: 122.4486 cm^3
• Polarizability: 47.740936 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds