(8S)-6-cyclooctyl-2-(2-ethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 203457
• Molecular Formular: C30H35N3O3
• Molecular Mass: 485.6172
• Monoisotopic Mass: 485.267842
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCCCCC1)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCCCCC1
• InChI: InChI=1S/C30H35N3O3/c1-2-36-26-17-11-9-15-22(26)29-28-23(21-14-8-10-16-24(21)31-28)18-25-30(35)32(19-27(34)33(25)29)20-12-6-4-3-5-7-13-20/h8-11,14-17,20,25,29,31H,2-7,12-13,18-19H2,1H3/t25-,29?/m0/s1
• InChIKey: FFTOQYCMHLSYDU-GMMLNUAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclooctyl-2-(2-ethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-cyclooctyl-2-(2-ethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164259367
• PubChem CID: 16400752

CALCULATED PROPERTIES

• Acid pKa: 15.167777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.903651
• LogD (pH = 7.4): 4.903651
• Log P: 4.903651
• Molar Refractivity: 139.7427 cm^3
• Polarizability: 55.498474 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds