14-cyclohexyl-5-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

• ChemBase ID: 227289
• Molecular Formular: C26H25N3O6
• Molecular Mass: 475.4932
• Monoisotopic Mass: 475.17433554
• SMILES: c12c(n([nH]c1=O)C1CCCCC1)nc1c(c2c2cc(c(c(c2)OC)O)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(cc(c1O)OC)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1)O)C1CCCCC1
• InChI: InChI=1S/C26H25N3O6/c1-33-18-10-13(11-19(34-2)23(18)31)20-21-25(29(28-26(21)32)14-6-4-3-5-7-14)27-22-16-9-8-15(30)12-17(16)35-24(20)22/h8-12,14,30-31H,3-7H2,1-2H3,(H,28,32)
• InChIKey: DDKMOQFTYOPWCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclohexyl-5-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one
• IUPAC Traditional name: 14-cyclohexyl-5-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

Database IDs

• PubChem SID: 164283199
• PubChem CID: 71754419

CALCULATED PROPERTIES

• Acid pKa: 8.639541
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 4.463764
• LogD (pH = 7.4): 4.439942
• Log P: 4.464419
• Molar Refractivity: 138.5563 cm^3
• Polarizability: 52.090656 Å^3
• Polar Surface Area: 117.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds