butyl 4-{2-methyl-16-oxo-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraen-6-yl}benzoate

• ChemBase ID: 207386
• Molecular Formular: C26H27NO5
• Molecular Mass: 433.49628
• Monoisotopic Mass: 433.18892297
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)c1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C26H27NO5/c1-3-4-12-30-25(28)17-8-10-19(11-9-17)27-14-18-13-22-20-6-5-7-21(20)26(29)32-24(22)16(2)23(18)31-15-27/h8-11,13H,3-7,12,14-15H2,1-2H3
• InChIKey: PBLJCUGLCDGDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 4-{2-methyl-16-oxo-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-6-yl}benzoate
• IUPAC Traditional name: butyl 4-{2-methyl-16-oxo-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-6-yl}benzoate

Database IDs

• PubChem SID: 164263296
• PubChem CID: 1779596

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.9133663
• LogD (pH = 7.4): 5.9133663
• Log P: 5.9133663
• Molar Refractivity: 122.2715 cm^3
• Polarizability: 46.56378 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