14-cyclohexyl-5,6-dihydroxy-10-(4-hydroxy-3-methoxyphenyl)-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: 227814
• Molecular Formular: C25H23N3O6
• Molecular Mass: 461.46662
• Monoisotopic Mass: 461.15868547
• SMILES: c12c(n([nH]c1=O)C1CCCCC1)nc1c(c2c2cc(c(cc2)O)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(ccc1O)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCC1)ccc(c3O)O
• InChI: InChI=1S/C25H23N3O6/c1-33-17-11-12(7-9-15(17)29)18-19-24(28(27-25(19)32)13-5-3-2-4-6-13)26-20-14-8-10-16(30)21(31)22(14)34-23(18)20/h7-11,13,29-31H,2-6H2,1H3,(H,27,32)
• InChIKey: LSUHNGWPRWDAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclohexyl-5,6-dihydroxy-10-(4-hydroxy-3-methoxyphenyl)-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-5,6-dihydroxy-10-(4-hydroxy-3-methoxyphenyl)-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: 164283724
• PubChem CID: 71754933

CALCULATED PROPERTIES

• Acid pKa: 7.119525
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 4.307295
• LogD (pH = 7.4): 3.8599846
• Log P: 4.318525
• Molar Refractivity: 134.074 cm^3
• Polarizability: 50.178143 Å^3
• Polar Surface Area: 128.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds