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

• ChemBase ID: 207083
• Molecular Formular: C32H33N3O5
• Molecular Mass: 539.62152
• Monoisotopic Mass: 539.24202117
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1ccc(cc1)OC)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C32H33N3O5/c1-4-40-27-14-11-21(17-28(27)39-3)31-30-24(23-7-5-6-8-25(23)33-30)18-26-32(37)34(19-29(36)35(26)31)16-15-20-9-12-22(38-2)13-10-20/h5-14,17,26,31,33H,4,15-16,18-19H2,1-3H3/t26-,31?/m0/s1
• InChIKey: UDCMYPQGYYHHMF-PAMMARIWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-ethoxy-3-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]-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-(4-ethoxy-3-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]-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: 164262993
• PubChem CID: 16401761

CALCULATED PROPERTIES

• Acid pKa: 15.16991
• H Acceptors: 5
• 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: 59.795223 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds