8-chloro-4-[(3,4,5-trimethoxyphenyl)methyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase ID: 200658
• Molecular Formular: C24H24ClNO6
• Molecular Mass: 457.90346
• Monoisotopic Mass: 457.12921517
• SMILES: c12c3c(c4c(c(=O)o3)CCC4)cc(c1OCN(C2)Cc1cc(c(c(c1)OC)OC)OC)Cl
• Canonical SMILES: COc1cc(CN2COc3c(C2)c2oc(=O)c4c(c2cc3Cl)CCC4)cc(c1OC)OC
• InChI: InChI=1S/C24H24ClNO6/c1-28-19-7-13(8-20(29-2)23(19)30-3)10-26-11-17-21-16(9-18(25)22(17)31-12-26)14-5-4-6-15(14)24(27)32-21/h7-9H,4-6,10-12H2,1-3H3
• InChIKey: BEQNLPKQWPNRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-4-[(3,4,5-trimethoxyphenyl)methyl]-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one
• IUPAC Traditional name: 8-chloro-4-[(3,4,5-trimethoxyphenyl)methyl]-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164256568
• PubChem CID: 1758512

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.033203
• LogD (pH = 7.4): 4.036906
• Log P: 4.036953
• Molar Refractivity: 119.6399 cm^3
• Polarizability: 46.562057 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