(2S)-9-(4-ethylphenyl)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 211965
• Molecular Formular: C33H35N3O5
• Molecular Mass: 553.6481
• Monoisotopic Mass: 553.25767124
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1cc(c(c(c1)OC)OC)OC)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C33H35N3O5/c1-6-20-11-13-22(14-12-20)24-18-36-28(37)19-35(17-21-15-26(39-3)30(41-5)27(16-21)40-4)32(38)33(36,2)31-29(24)23-9-7-8-10-25(23)34-31/h7-16,24,34H,6,17-19H2,1-5H3/t24?,33-/m0/s1
• InChIKey: WNGVOVVMNRIJOX-RULBIBMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-ethylphenyl)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(4-ethylphenyl)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164267875
• PubChem CID: 16404178

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3728585
• LogD (pH = 7.4): 4.3728585
• Log P: 4.3728585
• Molar Refractivity: 156.9562 cm^3
• Polarizability: 61.560497 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds