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

• ChemBase ID: 206404
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCC(C)C)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCC(C)C
• InChI: InChI=1S/C28H33N3O4/c1-5-35-23-11-10-18(14-24(23)34-4)27-26-20(19-8-6-7-9-21(19)29-26)15-22-28(33)30(13-12-17(2)3)16-25(32)31(22)27/h6-11,14,17,22,27,29H,5,12-13,15-16H2,1-4H3/t22-,27?/m0/s1
• InChIKey: SBNCKWKTWGGIEU-YMQLSTQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-ethoxy-3-methoxyphenyl)-6-(3-methylbutyl)-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-(3-methylbutyl)-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: 164262314
• PubChem CID: 16401601

CALCULATED PROPERTIES

• Acid pKa: 15.16991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6684904
• LogD (pH = 7.4): 3.6684904
• Log P: 3.6684904
• Molar Refractivity: 134.4119 cm^3
• Polarizability: 53.209015 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds