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

• ChemBase ID: 187768
• Molecular Formular: C21H27NO3
• Molecular Mass: 341.44398
• Monoisotopic Mass: 341.19909373
• SMILES: C12=C(C(=O)CC(C2)(C)C)CCC2N1CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2CCC2=C1CC(CC2=O)(C)C
• InChI: InChI=1S/C21H27NO3/c1-21(2)11-17-14(18(23)12-21)5-6-16-15-10-20(25-4)19(24-3)9-13(15)7-8-22(16)17/h9-10,16H,5-8,11-12H2,1-4H3
• InChIKey: ZYBOHQVDOFAGMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243678
• PubChem CID: 3703210

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.454854
• LogD (pH = 7.4): 3.2684515
• Log P: 3.3001494
• Molar Refractivity: 99.8828 cm^3
• Polarizability: 38.001293 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds