13,14-dimethoxy-8-(4-methoxyphenyl)-4,4-dimethyl-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),9,11,13,15-pentaen-6-one

• ChemBase ID: 215567
• Molecular Formular: C28H31NO4
• Molecular Mass: 445.55004
• Monoisotopic Mass: 445.22530848
• SMILES: N12C(=CC(C3=C1CC(CC3=O)(C)C)c1ccc(cc1)OC)c1c(cc(c(c1)OC)OC)CC2
• Canonical SMILES: COc1ccc(cc1)C1C=C2c3cc(OC)c(cc3CCN2C2=C1C(=O)CC(C2)(C)C)OC
• InChI: InChI=1S/C28H31NO4/c1-28(2)15-23-27(24(30)16-28)21(17-6-8-19(31-3)9-7-17)13-22-20-14-26(33-5)25(32-4)12-18(20)10-11-29(22)23/h6-9,12-14,21H,10-11,15-16H2,1-5H3
• InChIKey: PWWYPAHTCBJJEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13,14-dimethoxy-8-(4-methoxyphenyl)-4,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11,13,15-pentaen-6-one
• IUPAC Traditional name: 13,14-dimethoxy-8-(4-methoxyphenyl)-4,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11,13,15-pentaen-6-one

Database IDs

• PubChem SID: 164271477
• PubChem CID: 16406143

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.177402
• LogD (pH = 7.4): 4.2303267
• Log P: 4.231045
• Molar Refractivity: 132.483 cm^3
• Polarizability: 49.94602 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds