(8S)-2-(2,5-dimethoxyphenyl)-6-(4-phenylbutan-2-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 201672
• Molecular Formular: C32H33N3O4
• Molecular Mass: 523.62212
• Monoisotopic Mass: 523.24710655
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C(CCc1ccccc1)C)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C(CCc1ccccc1)C)OC
• InChI: InChI=1S/C32H33N3O4/c1-20(13-14-21-9-5-4-6-10-21)34-19-29(36)35-27(32(34)37)18-24-23-11-7-8-12-26(23)33-30(24)31(35)25-17-22(38-2)15-16-28(25)39-3/h4-12,15-17,20,27,31,33H,13-14,18-19H2,1-3H3/t20?,27-,31?/m0/s1
• InChIKey: HTICUIIIGGXXGV-YUGWNNLLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,5-dimethoxyphenyl)-6-(4-phenylbutan-2-yl)-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-(2,5-dimethoxyphenyl)-6-(4-phenylbutan-2-yl)-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: 164257582
• PubChem CID: 16399903

CALCULATED PROPERTIES

• Acid pKa: 15.167743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5750422
• LogD (pH = 7.4): 4.5750422
• Log P: 4.5750422
• Molar Refractivity: 149.6285 cm^3
• Polarizability: 59.128014 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