2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-(3-methoxypropyl)acetamide

• ChemBase ID: 214689
• Molecular Formular: C24H31NO6
• Molecular Mass: 429.50604
• Monoisotopic Mass: 429.21513772
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NCCCOC)OC(CC1)(C)C
• Canonical SMILES: COCCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C24H31NO6/c1-24(2)10-9-17-18(31-24)13-19(29-14-20(26)25-11-6-12-28-3)21-15-7-4-5-8-16(15)23(27)30-22(17)21/h13H,4-12,14H2,1-3H3,(H,25,26)
• InChIKey: CSWAHXXZCGDQMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-(3-methoxypropyl)acetamide
• IUPAC Traditional name: 2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)-N-(3-methoxypropyl)acetamide

Database IDs

• PubChem SID: 164270599
• PubChem CID: 4968067

CALCULATED PROPERTIES

• Acid pKa: 14.869405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6776834
• LogD (pH = 7.4): 2.6776834
• Log P: 2.6776834
• Molar Refractivity: 116.1939 cm^3
• Polarizability: 45.07166 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds