6-methyl-5-{[methyl(octadecyl)amino]methyl}-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

• ChemBase ID: 215378
• Molecular Formular: C36H58N2O2
• Molecular Mass: 550.85792
• Monoisotopic Mass: 550.44982911
• SMILES: c1(c(c2c(c3c4c(c2)CCCN4CCC3)oc1=O)C)CN(CCCCCCCCCCCCCCCCCC)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCCN(Cc1c(=O)oc2c(c1C)cc1c3c2CCCN3CCC1)C
• InChI: InChI=1S/C36H58N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-37(3)28-33-29(2)32-27-30-22-20-25-38-26-21-23-31(34(30)38)35(32)40-36(33)39/h27H,4-26,28H2,1-3H3
• InChIKey: AUUIYSGJPGAJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-{[methyl(octadecyl)amino]methyl}-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one
• IUPAC Traditional name: 6-methyl-5-{[methyl(octadecyl)amino]methyl}-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one

Database IDs

• PubChem SID: 164271288
• PubChem CID: 2857798

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.352579
• LogD (pH = 7.4): 8.974134
• Log P: 10.531098
• Molar Refractivity: 172.2266 cm^3
• Polarizability: 66.5243 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds