(1S,11R,12R,16S)-11-acetyl-14-(4-acetylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-13,15-dione

• ChemBase ID: 190972
• Molecular Formular: C24H20N2O4
• Molecular Mass: 400.4266
• Monoisotopic Mass: 400.14230713
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)c1ccc(C(=O)C)cc1)[C@@H](N1[C@@H]2c2c(C=C1)cccc2)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](N1[C@@H]2c2ccccc2C=C1)C(=O)C
• InChI: InChI=1S/C24H20N2O4/c1-13(27)15-7-9-17(10-8-15)26-23(29)19-20(24(26)30)22-18-6-4-3-5-16(18)11-12-25(22)21(19)14(2)28/h3-12,19-22H,1-2H3/t19-,20+,21+,22-/m1/s1
• InChIKey: RIUXOASMYAVRCJ-CLAROIROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,11R,12R,16S)-11-acetyl-14-(4-acetylphenyl)-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-13,15-dione
• IUPAC Traditional name: (1S,11R,12R,16S)-11-acetyl-14-(4-acetylphenyl)-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-13,15-dione

Database IDs

• PubChem SID: 164246882
• PubChem CID: 11874198

CALCULATED PROPERTIES

• Acid pKa: 12.75138
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3924942
• LogD (pH = 7.4): 2.1117609
• Log P: 2.1359372
• Molar Refractivity: 110.5889 cm^3
• Polarizability: 42.19174 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds