8-(4-hydroxy-3-methoxyphenyl)-5,5-dimethyl-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),2(7),10,12,14,16-hexaen-3-one

• ChemBase ID: 191418
• Molecular Formular: C26H25NO3
• Molecular Mass: 399.4816
• Monoisotopic Mass: 399.18344367
• SMILES: C12=C(C(Nc3c1c1c(cc3)cccc1)c1cc(c(cc1)O)OC)CC(CC2=O)(C)C
• Canonical SMILES: COc1cc(ccc1O)C1Nc2ccc3c(c2C2=C1CC(C)(C)CC2=O)cccc3
• InChI: InChI=1S/C26H25NO3/c1-26(2)13-18-24(21(29)14-26)23-17-7-5-4-6-15(17)8-10-19(23)27-25(18)16-9-11-20(28)22(12-16)30-3/h4-12,25,27-28H,13-14H2,1-3H3
• InChIKey: CCEMVLTVPWKCKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-hydroxy-3-methoxyphenyl)-5,5-dimethyl-9-azatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),2(7),10,12,14,16-hexaen-3-one
• IUPAC Traditional name: 8-(4-hydroxy-3-methoxyphenyl)-5,5-dimethyl-9-azatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),2(7),10,12,14,16-hexaen-3-one

Database IDs

• PubChem SID: 164247328
• PubChem CID: 2904321

CALCULATED PROPERTIES

• Acid pKa: 9.920085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.0074067
• LogD (pH = 7.4): 5.0062947
• Log P: 5.0075974
• Molar Refractivity: 119.9828 cm^3
• Polarizability: 46.738842 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds