14-cyclooctyl-10-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-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: 226660
• Molecular Formular: C27H27N3O6
• Molecular Mass: 489.51978
• Monoisotopic Mass: 489.1899856
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2cc(c(c(c2)OC)O)O)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(cc(c1O)O)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1)O)C1CCCCCCC1
• InChI: InChI=1S/C27H27N3O6/c1-35-20-12-14(11-18(32)24(20)33)21-22-26(28-23-17-10-9-16(31)13-19(17)36-25(21)23)30(29-27(22)34)15-7-5-3-2-4-6-8-15/h9-13,15,31-33H,2-8H2,1H3,(H,29,34)
• InChIKey: GVMDUFGBBWQNBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclooctyl-10-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-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-10-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-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: 164282570
• PubChem CID: 71753818

CALCULATED PROPERTIES

• Acid pKa: 8.790883
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 5.207098
• LogD (pH = 7.4): 5.190309
• Log P: 5.207662
• Molar Refractivity: 143.276 cm^3
• Polarizability: 53.860867 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