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

• ChemBase ID: 213222
• Molecular Formular: C34H37N3O5
• Molecular Mass: 567.67468
• Monoisotopic Mass: 567.2733213
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1cc(OC)ccc1)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C34H37N3O5/c1-5-16-42-28-15-14-23(18-29(28)41-6-2)26-20-37-30(38)21-36(19-22-10-9-11-24(17-22)40-4)33(39)34(37,3)32-31(26)25-12-7-8-13-27(25)35-32/h7-15,17-18,26,35H,5-6,16,19-21H2,1-4H3/t26?,34-/m0/s1
• InChIKey: FBRNOCZVYNQCJL-BFZOCEIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-ethoxy-4-propoxyphenyl)-4-[(3-methoxyphenyl)methyl]-2-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-(3-ethoxy-4-propoxyphenyl)-4-[(3-methoxyphenyl)methyl]-2-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: 164269132
• PubChem CID: 16404930

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.651007
• LogD (pH = 7.4): 4.651007
• Log P: 4.651007
• Molar Refractivity: 161.3352 cm^3
• Polarizability: 63.479668 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds