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

• ChemBase ID: 181378
• Molecular Formular: C23H19N3O5
• Molecular Mass: 417.41406
• Monoisotopic Mass: 417.13247072
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)CC)C(N1C2c2c(C=C1)cccc2)C(=O)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: CCN1C(=O)[C@H]2[C@@H](C1=O)C1N(C2C(=O)c2ccc(cc2)[N+](=O)[O-])C=Cc2c1cccc2
• InChI: InChI=1S/C23H19N3O5/c1-2-24-22(28)17-18(23(24)29)20(21(27)14-7-9-15(10-8-14)26(30)31)25-12-11-13-5-3-4-6-16(13)19(17)25/h3-12,17-20H,2H2,1H3/t17-,18+,19?,20?/m1/s1
• InChIKey: LFBANCJFDNIJKX-ZMTPEHOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12S,16R)-14-ethyl-11-(4-nitrobenzoyl)-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: (12S,16R)-14-ethyl-11-(4-nitrobenzoyl)-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: 164237288
• PubChem CID: 16395191

CALCULATED PROPERTIES

• Acid pKa: 12.572674
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5244081
• LogD (pH = 7.4): 2.579932
• Log P: 2.641737
• Molar Refractivity: 112.7478 cm^3
• Polarizability: 42.18939 Å^3
• Polar Surface Area: 103.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds