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

• ChemBase ID: 191199
• 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]2C=Cc2c1cccc2)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@H](N1[C@@H]2C=Cc2c1cccc2)C(=O)C
• InChI: InChI=1S/C24H20N2O4/c1-13(27)15-7-10-17(11-8-15)25-23(29)20-19-12-9-16-5-3-4-6-18(16)26(19)22(14(2)28)21(20)24(25)30/h3-12,19-22H,1-2H3/t19-,20-,21-,22-/m1/s1
• InChIKey: NJKPMCNCMNEEAP-GXRSIYKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R,11S,15R,16S)-16-acetyl-13-(4-acetylphenyl)-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)-16-acetyl-13-(4-acetylphenyl)-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: 164247109
• PubChem CID: 11870790

CALCULATED PROPERTIES

• Acid pKa: 12.774685
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5291595
• LogD (pH = 7.4): 2.5291579
• Log P: 2.5291598
• Molar Refractivity: 111.9453 cm^3
• Polarizability: 42.20008 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