butyl 4-{17-oxo-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-4-yl}benzoate

• ChemBase ID: 206790
• Molecular Formular: C26H27NO5
• Molecular Mass: 433.49628
• Monoisotopic Mass: 433.18892297
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCCC2)c1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCCC3
• InChI: InChI=1S/C26H27NO5/c1-2-3-14-30-25(28)17-8-10-18(11-9-17)27-15-22-23(31-16-27)13-12-20-19-6-4-5-7-21(19)26(29)32-24(20)22/h8-13H,2-7,14-16H2,1H3
• InChIKey: YLSAZTPSVMGBHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 4-{17-oxo-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-4-yl}benzoate
• IUPAC Traditional name: butyl 4-{17-oxo-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-4-yl}benzoate

Database IDs

• PubChem SID: 164262700
• PubChem CID: 1777207

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.844514
• LogD (pH = 7.4): 5.844514
• Log P: 5.844514
• Molar Refractivity: 121.8313 cm^3
• Polarizability: 46.63829 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds