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

• ChemBase ID: 205795
• Molecular Formular: C30H35N3O2
• Molecular Mass: 469.6178
• Monoisotopic Mass: 469.27292738
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)C3CCCCCCC3)C1CCc1ccccc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1CN(C2CCCCCCC2)C(=O)[C@H]2N1C(CCc1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C30H35N3O2/c34-28-20-32(22-13-7-2-1-3-8-14-22)30(35)27-19-24-23-15-9-10-16-25(23)31-29(24)26(33(27)28)18-17-21-11-5-4-6-12-21/h4-6,9-12,15-16,22,26-27,31H,1-3,7-8,13-14,17-20H2/t26?,27-/m0/s1
• InChIKey: LXPZHKHJDSLDNW-GEVKEYJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclooctyl-2-(2-phenylethyl)-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-phenylethyl)-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: 164261705
• PubChem CID: 16401452

CALCULATED PROPERTIES

• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 15.280324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4377446
• LogD (pH = 7.4): 5.4377446
• Log P: 5.4377446
• Molar Refractivity: 137.8869 cm^3
• Polarizability: 54.848568 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds