(8R)-6-cyclohexyl-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 197366
• Molecular Formular: C29H33N3O5
• Molecular Mass: 503.58942
• Monoisotopic Mass: 503.24202117
• SMILES: N12C(c3c(C[C@@H]1C(=O)N(CC2=O)C1CCCCC1)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1N2C(=O)CN(C(=O)[C@H]2Cc2c1[nH]c1c2cccc1)C1CCCCC1
• InChI: InChI=1S/C29H33N3O5/c1-35-23-13-17(14-24(36-2)28(23)37-3)27-26-20(19-11-7-8-12-21(19)30-26)15-22-29(34)31(16-25(33)32(22)27)18-9-5-4-6-10-18/h7-8,11-14,18,22,27,30H,4-6,9-10,15-16H2,1-3H3/t22-,27?/m1/s1
• InChIKey: BIYYDBSSGYKVQK-XVPAFAEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-6-cyclohexyl-2-(3,4,5-trimethoxyphenyl)-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: (8R)-6-cyclohexyl-2-(3,4,5-trimethoxyphenyl)-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: 164253276
• PubChem CID: 16398949

CALCULATED PROPERTIES

• Acid pKa: 15.169867
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3423636
• LogD (pH = 7.4): 3.3423636
• Log P: 3.3423636
• Molar Refractivity: 138.7185 cm^3
• Polarizability: 54.998253 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds