12-methyl-16-[(4-methylphenyl)methyl]-10,14-dioxa-16-azatetracyclo[9.8.0.02,8.013,18]nonadeca-1(19),2(8),11,13(18)-tetraen-9-one

• ChemBase ID: 200015
• Molecular Formular: C25H27NO3
• Molecular Mass: 389.48678
• Monoisotopic Mass: 389.19909373
• SMILES: c12c(c3c(c(=O)o1)CCCCC3)cc1c(c2C)OCN(C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCCC2
• InChI: InChI=1S/C25H27NO3/c1-16-8-10-18(11-9-16)13-26-14-19-12-22-20-6-4-3-5-7-21(20)25(27)29-24(22)17(2)23(19)28-15-26/h8-12H,3-7,13-15H2,1-2H3
• InChIKey: OSGCZBRGIUKTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-16-[(4-methylphenyl)methyl]-10,14-dioxa-16-azatetracyclo[9.8.0.0^2,^8.0^1^3,^1^8]nonadeca-1(19),2(8),11,13(18)-tetraen-9-one
• IUPAC Traditional name: 12-methyl-16-[(4-methylphenyl)methyl]-10,14-dioxa-16-azatetracyclo[9.8.0.0^2,^8.0^1^3,^1^8]nonadeca-1(19),2(8),11,13(18)-tetraen-9-one

Database IDs

• PubChem SID: 164255925
• PubChem CID: 1804741

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7199874
• LogD (pH = 7.4): 5.8204584
• Log P: 5.8219023
• Molar Refractivity: 114.7299 cm^3
• Polarizability: 44.300194 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds