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

• ChemBase ID: 202919
• Molecular Formular: C28H33N3O3
• Molecular Mass: 459.57992
• Monoisotopic Mass: 459.25219193
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCCCC)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2OCC)[nH]c2c1cccc2
• InChI: InChI=1S/C28H33N3O3/c1-3-5-6-11-16-30-18-25(32)31-23(28(30)33)17-21-19-12-7-9-14-22(19)29-26(21)27(31)20-13-8-10-15-24(20)34-4-2/h7-10,12-15,23,27,29H,3-6,11,16-18H2,1-2H3/t23-,27?/m0/s1
• InChIKey: IJYHKWJSQCDTEG-DCCUJTHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-ethoxyphenyl)-6-hexyl-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)-2-(2-ethoxyphenyl)-6-hexyl-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: 164258829
• PubChem CID: 16400436

CALCULATED PROPERTIES

• Acid pKa: 15.167788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.42828
• LogD (pH = 7.4): 4.42828
• Log P: 4.42828
• Molar Refractivity: 132.6021 cm^3
• Polarizability: 52.543526 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds