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

• ChemBase ID: 201882
• Molecular Formular: C29H27N3O4
• Molecular Mass: 481.54238
• Monoisotopic Mass: 481.20015636
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1cc(c(cc1)OC)OC)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1OC)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C29H27N3O4/c1-35-24-13-12-18(14-25(24)36-2)16-31-17-26(33)32-23(29(31)34)15-21-20-10-6-7-11-22(20)30-27(21)28(32)19-8-4-3-5-9-19/h3-14,23,28,30H,15-17H2,1-2H3/t23-,28?/m0/s1
• InChIKey: HGVHQYPXXPPFJS-UHFKCPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(3,4-dimethoxyphenyl)methyl]-2-phenyl-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-[(3,4-dimethoxyphenyl)methyl]-2-phenyl-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: 164257792
• PubChem CID: 16399950

CALCULATED PROPERTIES

• Acid pKa: 15.169932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4252374
• LogD (pH = 7.4): 3.4252374
• Log P: 3.4252374
• Molar Refractivity: 135.8537 cm^3
• Polarizability: 53.59662 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds