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

• ChemBase ID: 192234
• Molecular Formular: C23H18N2O5
• Molecular Mass: 402.39942
• Monoisotopic Mass: 402.12157169
• SMILES: [C@@H]12[C@@H]([C@@H](N3[C@H]1C=Cc1c3cccc1)C(=O)Oc1ccc(C(=O)C)cc1)C(=O)NC2=O
• Canonical SMILES: O=C([C@H]1[C@H]2C(=O)NC(=O)[C@H]2[C@H]2N1c1ccccc1C=C2)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C23H18N2O5/c1-12(26)13-6-9-15(10-7-13)30-23(29)20-19-18(21(27)24-22(19)28)17-11-8-14-4-2-3-5-16(14)25(17)20/h2-11,17-20H,1H3,(H,24,27,28)/t17-,18-,19-,20+/m0/s1
• InChIKey: LIEDZKGCXJZLHD-LWYYNNOASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248144
• PubChem CID: 7069511

CALCULATED PROPERTIES

• Acid pKa: 10.0828285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.121741
• LogD (pH = 7.4): 2.120862
• Log P: 2.1217523
• Molar Refractivity: 108.2666 cm^3
• Polarizability: 41.070686 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds