14-cyclooctyl-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: 228211
• Molecular Formular: C27H27N3O6
• Molecular Mass: 489.51978
• Monoisotopic Mass: 489.1899856
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2cc(c(cc2)O)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(ccc1O)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCCC1)ccc(c3O)O
• InChI: InChI=1S/C27H27N3O6/c1-35-19-13-14(9-11-17(19)31)20-21-26(30(29-27(21)34)15-7-5-3-2-4-6-8-15)28-22-16-10-12-18(32)23(33)24(16)36-25(20)22/h9-13,15,31-33H,2-8H2,1H3,(H,29,34)
• InChIKey: FQGVRCVFUHYMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclooctyl-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-cyclooctyl-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: 164284121
• PubChem CID: 71755326

CALCULATED PROPERTIES

• Acid pKa: 7.119525
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 5.196432
• LogD (pH = 7.4): 4.749122
• Log P: 5.207662
• Molar Refractivity: 143.276 cm^3
• Polarizability: 53.862736 Å^3
• Polar Surface Area: 128.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds