14-cycloheptyl-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: 226975
• Molecular Formular: C27H27N3O6
• Molecular Mass: 489.51978
• Monoisotopic Mass: 489.1899856
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2c2cc(c(c(c2)OC)O)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(cc(c1O)OC)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1)O)C1CCCCCC1
• InChI: InChI=1S/C27H27N3O6/c1-34-19-11-14(12-20(35-2)24(19)32)21-22-26(30(29-27(22)33)15-7-5-3-4-6-8-15)28-23-17-10-9-16(31)13-18(17)36-25(21)23/h9-13,15,31-32H,3-8H2,1-2H3,(H,29,33)
• InChIKey: RPPXYJPJLWFFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cycloheptyl-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-cycloheptyl-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: 164282885
• PubChem CID: 71754118

CALCULATED PROPERTIES

• Acid pKa: 8.639541
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 4.908333
• LogD (pH = 7.4): 4.8845105
• Log P: 4.9089875
• Molar Refractivity: 143.1573 cm^3
• Polarizability: 53.93322 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