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

• ChemBase ID: 202861
• Molecular Formular: C32H33N3O5
• Molecular Mass: 539.62152
• Monoisotopic Mass: 539.24202117
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1cc(c(cc1)OC)OC)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C32H33N3O5/c1-4-40-26-12-8-6-10-22(26)31-30-23(21-9-5-7-11-24(21)33-30)18-25-32(37)34(19-29(36)35(25)31)16-15-20-13-14-27(38-2)28(17-20)39-3/h5-14,17,25,31,33H,4,15-16,18-19H2,1-3H3/t25-,31?/m0/s1
• InChIKey: KMMAAIAPVTWAHV-ZGAORZAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-ethoxyphenyl)-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-ethoxyphenyl)-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: 164258771
• PubChem CID: 16400403

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.9130354
• LogD (pH = 7.4): 3.9130354
• Log P: 3.9130354
• Molar Refractivity: 151.8205 cm^3
• Polarizability: 59.795483 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 15.167787
• H Acceptors: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds