14-cyclooctyl-5-hydroxy-10-(3-hydroxyphenyl)-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: 226588
• Molecular Formular: C26H25N3O4
• Molecular Mass: 443.4944
• Monoisotopic Mass: 443.1845063
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2cc(O)ccc2)oc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c2nc2c(c1c1cccc(c1)O)c(=O)[nH]n2C1CCCCCCC1
• InChI: InChI=1S/C26H25N3O4/c30-17-10-6-7-15(13-17)21-22-25(27-23-19-12-11-18(31)14-20(19)33-24(21)23)29(28-26(22)32)16-8-4-2-1-3-5-9-16/h6-7,10-14,16,30-31H,1-5,8-9H2,(H,28,32)
• InChIKey: UTPGJTFJZIMQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclooctyl-5-hydroxy-10-(3-hydroxyphenyl)-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-hydroxy-10-(3-hydroxyphenyl)-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: 164282498
• PubChem CID: 71753748

CALCULATED PROPERTIES

• Acid pKa: 8.925704
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 5.6684146
• LogD (pH = 7.4): 5.6561723
• Log P: 5.6688986
• Molar Refractivity: 134.8319 cm^3
• Polarizability: 50.76435 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds