(8S)-2-(4-ethoxy-3-methoxyphenyl)-6-(2-hydroxy-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: 206830
• Molecular Formular: C31H31N3O5
• Molecular Mass: 525.59494
• Monoisotopic Mass: 525.22637111
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC(c1ccccc1)O)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CC(c1ccccc1)O
• InChI: InChI=1S/C31H31N3O5/c1-3-39-26-14-13-20(15-27(26)38-2)30-29-22(21-11-7-8-12-23(21)32-29)16-24-31(37)33(18-28(36)34(24)30)17-25(35)19-9-5-4-6-10-19/h4-15,24-25,30,32,35H,3,16-18H2,1-2H3/t24-,25?,30?/m0/s1
• InChIKey: TVWGKFXOPKOATQ-JTYFBONFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-ethoxy-3-methoxyphenyl)-6-(2-hydroxy-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)-2-(4-ethoxy-3-methoxyphenyl)-6-(2-hydroxy-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: 164262740
• PubChem CID: 16401702

CALCULATED PROPERTIES

• Acid pKa: 14.056734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1517105
• LogD (pH = 7.4): 3.1517103
• Log P: 3.1517105
• Molar Refractivity: 146.5648 cm^3
• Polarizability: 57.892303 Å^3
• Polar Surface Area: 95.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds