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}-N-(2-methylpropyl)acetamide

• ChemBase ID: 214546
• Molecular Formular: C23H27NO4
• Molecular Mass: 381.46478
• Monoisotopic Mass: 381.19400835
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(C)C)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CC(CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)C
• InChI: InChI=1S/C23H27NO4/c1-12(2)11-24-20(25)10-17-13(3)16-9-18-15-7-5-6-8-19(15)27-22(18)14(4)21(16)28-23(17)26/h9,12H,5-8,10-11H2,1-4H3,(H,24,25)
• InChIKey: CAAQFEMDTGEXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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}-N-(2-methylpropyl)acetamide
• IUPAC Traditional name: 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}-N-(2-methylpropyl)acetamide

Database IDs

• PubChem SID: 164270456
• PubChem CID: 4967804

CALCULATED PROPERTIES

• Acid pKa: 14.731523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1525607
• LogD (pH = 7.4): 4.1525607
• Log P: 4.1525607
• Molar Refractivity: 108.3132 cm^3
• Polarizability: 42.416348 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds