14-cyclooctyl-5-hydroxy-10-(3-hydroxy-4-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: 226740
• Molecular Formular: C27H27N3O5
• Molecular Mass: 473.52038
• Monoisotopic Mass: 473.19507098
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2cc(c(cc2)OC)O)oc2c1ccc(c2)O
• Canonical SMILES: COc1ccc(cc1O)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1)O)C1CCCCCCC1
• InChI: InChI=1S/C27H27N3O5/c1-34-20-12-9-15(13-19(20)32)22-23-26(28-24-18-11-10-17(31)14-21(18)35-25(22)24)30(29-27(23)33)16-7-5-3-2-4-6-8-16/h9-14,16,31-32H,2-8H2,1H3,(H,29,33)
• InChIKey: RSZKNKLJNNSYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclooctyl-5-hydroxy-10-(3-hydroxy-4-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-hydroxy-10-(3-hydroxy-4-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: 164282650
• PubChem CID: 71753893

CALCULATED PROPERTIES

• Acid pKa: 8.918
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 5.510655
• LogD (pH = 7.4): 5.4982724
• Log P: 5.5112276
• Molar Refractivity: 141.2951 cm^3
• Polarizability: 53.26458 Å^3
• Polar Surface Area: 108.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds