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

• ChemBase ID: 197203
• Molecular Formular: C26H28N4O4
• Molecular Mass: 460.52492
• Monoisotopic Mass: 460.2110554
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCCCC)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C26H28N4O4/c1-2-3-4-7-13-28-16-23(31)29-22(26(28)32)15-20-19-11-5-6-12-21(19)27-24(20)25(29)17-9-8-10-18(14-17)30(33)34/h5-6,8-12,14,22,25,27H,2-4,7,13,15-16H2,1H3/t22-,25?/m0/s1
• InChIKey: PGMOCGZDIZXQEI-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-hexyl-2-(3-nitrophenyl)-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)-6-hexyl-2-(3-nitrophenyl)-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: 164253113
• PubChem CID: 16398928

CALCULATED PROPERTIES

• Acid pKa: 15.169917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1691275
• LogD (pH = 7.4): 4.1691275
• Log P: 4.1691275
• Molar Refractivity: 128.715 cm^3
• Polarizability: 50.0259 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds