(8S)-2-(3-nitrophenyl)-6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 195256
• Molecular Formular: C28H24N4O4
• Molecular Mass: 480.51456
• Monoisotopic Mass: 480.17975527
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1ccccc1)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1CN(CCc2ccccc2)C(=O)[C@H]2N1C(c1cccc(c1)[N+](=O)[O-])c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C28H24N4O4/c33-25-17-30(14-13-18-7-2-1-3-8-18)28(34)24-16-22-21-11-4-5-12-23(21)29-26(22)27(31(24)25)19-9-6-10-20(15-19)32(35)36/h1-12,15,24,27,29H,13-14,16-17H2/t24-,27?/m0/s1
• InChIKey: GLDJKNDPHNRWJW-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-nitrophenyl)-6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(3-nitrophenyl)-6-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164251166
• PubChem CID: 16398536

CALCULATED PROPERTIES

• Acid pKa: 15.169916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9692254
• LogD (pH = 7.4): 3.9692254
• Log P: 3.9692254
• Molar Refractivity: 135.007 cm^3
• Polarizability: 52.253136 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds