8-(3,4-dimethoxyphenyl)-13,14-dimethoxy-4,4-dimethyl-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),9,11,13,15-pentaen-6-one

• ChemBase ID: 214840
• Molecular Formular: C29H33NO5
• Molecular Mass: 475.57602
• Monoisotopic Mass: 475.23587316
• SMILES: N12C(=CC(C3=C1CC(CC3=O)(C)C)c1cc(c(cc1)OC)OC)c1c(cc(c(c1)OC)OC)CC2
• Canonical SMILES: COc1cc(ccc1OC)C1C=C2c3cc(OC)c(cc3CCN2C2=C1C(=O)CC(C2)(C)C)OC
• InChI: InChI=1S/C29H33NO5/c1-29(2)15-22-28(23(31)16-29)20(17-7-8-24(32-3)25(11-17)33-4)13-21-19-14-27(35-6)26(34-5)12-18(19)9-10-30(21)22/h7-8,11-14,20H,9-10,15-16H2,1-6H3
• InChIKey: FXMZZZYDOILILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3,4-dimethoxyphenyl)-13,14-dimethoxy-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: 8-(3,4-dimethoxyphenyl)-13,14-dimethoxy-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: 164270750
• PubChem CID: 16405511

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.0294704
• LogD (pH = 7.4): 4.072792
• Log P: 4.0733733
• Molar Refractivity: 138.9462 cm^3
• Polarizability: 52.46216 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds