(8S)-2-(2-ethoxyphenyl)-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: 202912
• Molecular Formular: C31H31N3O4
• Molecular Mass: 509.59554
• Monoisotopic Mass: 509.23145649
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1ccc(cc1)OC)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C31H31N3O4/c1-3-38-27-11-7-5-9-23(27)30-29-24(22-8-4-6-10-25(22)32-29)18-26-31(36)33(19-28(35)34(26)30)17-16-20-12-14-21(37-2)15-13-20/h4-15,26,30,32H,3,16-19H2,1-2H3/t26-,30?/m0/s1
• InChIKey: GFVFCIZHEZTQNV-PKMDPOOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-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: 164258822
• PubChem CID: 16400431

CALCULATED PROPERTIES

• Acid pKa: 15.167787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.070707
• LogD (pH = 7.4): 4.070707
• Log P: 4.070707
• Molar Refractivity: 145.3573 cm^3
• Polarizability: 57.28419 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds