methyl 4-{17-oxo-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-4-yl}benzoate

• ChemBase ID: 204543
• Molecular Formular: C23H17NO5
• Molecular Mass: 387.38478
• Monoisotopic Mass: 387.11067265
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)cccc2)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C23H17NO5/c1-27-22(25)14-6-8-15(9-7-14)24-12-19-20(28-13-24)11-10-17-16-4-2-3-5-18(16)23(26)29-21(17)19/h2-11H,12-13H2,1H3
• InChIKey: WBGUHMZWPSSKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{17-oxo-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-4-yl}benzoate
• IUPAC Traditional name: methyl 4-{17-oxo-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-4-yl}benzoate

Database IDs

• PubChem SID: 164260453
• PubChem CID: 1769016

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5422263
• LogD (pH = 7.4): 4.5422263
• Log P: 4.5422263
• Molar Refractivity: 107.3093 cm^3
• Polarizability: 41.879898 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds