14-cycloheptyl-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: 227858
• Molecular Formular: C26H25N3O6
• Molecular Mass: 475.4932
• Monoisotopic Mass: 475.17433554
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2c2cc(c(cc2)O)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(ccc1O)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCC1)ccc(c3O)O
• InChI: InChI=1S/C26H25N3O6/c1-34-18-12-13(8-10-16(18)30)19-20-25(29(28-26(20)33)14-6-4-2-3-5-7-14)27-21-15-9-11-17(31)22(32)23(15)35-24(19)21/h8-12,14,30-32H,2-7H2,1H3,(H,28,33)
• InChIKey: IQSZJPNLRDOTGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cycloheptyl-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-cycloheptyl-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: 164283768
• PubChem CID: 71754976

CALCULATED PROPERTIES

• Acid pKa: 7.119525
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 4.7518635
• LogD (pH = 7.4): 4.3045535
• Log P: 4.7630935
• Molar Refractivity: 138.675 cm^3
• Polarizability: 52.020287 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