9-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 199320
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c12c3c(OCN(C3)Cc3cc(c(c(c3)OC)OC)OC)cc(c2c2c(c(=O)o1)cccc2)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)CN1COc2c(C1)c1oc(=O)c3c(c1c(c2)C)cccc3
• InChI: InChI=1S/C26H25NO6/c1-15-9-20-19(24-23(15)17-7-5-6-8-18(17)26(28)33-24)13-27(14-32-20)12-16-10-21(29-2)25(31-4)22(11-16)30-3/h5-11H,12-14H2,1-4H3
• InChIKey: HWTVGFBKZDGMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC Traditional name: 9-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

Database IDs

• PubChem SID: 164255230
• PubChem CID: 1754987

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.4111743
• LogD (pH = 7.4): 4.4124928
• Log P: 4.4125094
• Molar Refractivity: 123.8289 cm^3
• Polarizability: 49.008835 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds