(10R,11S,15R,16S)-13-(4-acetylphenyl)-16-benzoyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

• ChemBase ID: 191213
• Molecular Formular: C29H22N2O4
• Molecular Mass: 462.49598
• Monoisotopic Mass: 462.15795719
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)c1ccc(C(=O)C)cc1)[C@H](N1[C@@H]2C=Cc2c1cccc2)C(=O)c1ccccc1
• Canonical SMILES: O=C1N(c2ccc(cc2)C(=O)C)C(=O)[C@@H]2[C@H]1[C@H]1C=Cc3c(N1[C@@H]2C(=O)c1ccccc1)cccc3
• InChI: InChI=1S/C29H22N2O4/c1-17(32)18-11-14-21(15-12-18)30-28(34)24-23-16-13-19-7-5-6-10-22(19)31(23)26(25(24)29(30)35)27(33)20-8-3-2-4-9-20/h2-16,23-26H,1H3/t23-,24-,25-,26+/m1/s1
• InChIKey: DAXDWUGZJJVMBT-POTDNYQPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247123
• PubChem CID: 16397629

CALCULATED PROPERTIES

• Acid pKa: 11.900101
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.953773
• LogD (pH = 7.4): 3.9537594
• Log P: 3.9537733
• Molar Refractivity: 132.2113 cm^3
• Polarizability: 49.923626 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds