(8S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-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: 198068
• Molecular Formular: C32H33N3O4
• Molecular Mass: 523.62212
• Monoisotopic Mass: 523.24710655
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCc1cc(c(cc1)OC)OC)c1c([nH]2)cccc1
• Canonical SMILES: COc1cc(CCN2CC(=O)N3[C@H](C2=O)Cc2c(C3CCc3ccccc3)[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C32H33N3O4/c1-38-28-15-13-22(18-29(28)39-2)16-17-34-20-30(36)35-26(14-12-21-8-4-3-5-9-21)31-24(19-27(35)32(34)37)23-10-6-7-11-25(23)33-31/h3-11,13,15,18,26-27,33H,12,14,16-17,19-20H2,1-2H3/t26?,27-/m0/s1
• InChIKey: HBSOTYGILLAINB-GEVKEYJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-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: 164253978
• PubChem CID: 16399093

CALCULATED PROPERTIES

• Acid pKa: 15.280335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4471283
• LogD (pH = 7.4): 4.4471283
• Log P: 4.4471283
• Molar Refractivity: 149.9647 cm^3
• Polarizability: 59.134113 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds