14-cyclooctyl-10-(3,4-dimethoxyphenyl)-5,6-dihydroxy-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: 228220
• Molecular Formular: C28H29N3O6
• Molecular Mass: 503.54636
• Monoisotopic Mass: 503.20563566
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2cc(c(cc2)OC)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1ccc(cc1OC)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1O)O)C1CCCCCCC1
• InChI: InChI=1S/C28H29N3O6/c1-35-19-13-10-15(14-20(19)36-2)21-22-27(31(30-28(22)34)16-8-6-4-3-5-7-9-16)29-23-17-11-12-18(32)24(33)25(17)37-26(21)23/h10-14,16,32-33H,3-9H2,1-2H3,(H,30,34)
• InChIKey: QWKROLITLGLOSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclooctyl-10-(3,4-dimethoxyphenyl)-5,6-dihydroxy-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-dimethoxyphenyl)-5,6-dihydroxy-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: 164284130
• PubChem CID: 71755335

CALCULATED PROPERTIES

• Acid pKa: 7.121556
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 5.342385
• LogD (pH = 7.4): 4.8988013
• Log P: 5.353556
• Molar Refractivity: 147.7583 cm^3
• Polarizability: 55.777973 Å^3
• Polar Surface Area: 117.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds