4-{14-cyclooctyl-5,6-dihydroxy-12-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-10-yl}benzoic acid

• ChemBase ID: 227961
• Molecular Formular: C27H25N3O6
• Molecular Mass: 487.5039
• Monoisotopic Mass: 487.17433554
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2ccc(C(=O)O)cc2)oc2c1ccc(c2O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1O)O)C1CCCCCCC1
• InChI: InChI=1S/C27H25N3O6/c31-18-13-12-17-21-24(36-23(17)22(18)32)19(14-8-10-15(11-9-14)27(34)35)20-25(28-21)30(29-26(20)33)16-6-4-2-1-3-5-7-16/h8-13,16,31-32H,1-7H2,(H,29,33)(H,34,35)
• InChIKey: IQDFJDQMFIJORQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{14-cyclooctyl-5,6-dihydroxy-12-oxo-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-10-yl}benzoic acid
• IUPAC Traditional name: 4-{14-cyclooctyl-5,6-dihydroxy-12-oxo-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-10-yl}benzoic acid

Database IDs

• PubChem SID: 164283871
• PubChem CID: 71755081

CALCULATED PROPERTIES

• Acid pKa: 3.9681175
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 3.7531765
• LogD (pH = 7.4): 1.6819289
• Log P: 5.1154203
• Molar Refractivity: 142.0881 cm^3
• Polarizability: 53.065144 Å^3
• Polar Surface Area: 136.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds