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

• ChemBase ID: 206159
• Molecular Formular: C24H24N4O6
• Molecular Mass: 464.47056
• Monoisotopic Mass: 464.16958451
• SMILES: N12[C@H](C(=O)N(CC2=O)CC(OC)OC)Cc2c(C1c1ccc([N+](=O)[O-])cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)[N+](=O)[O-])[nH]c2c1cccc2)OC
• InChI: InChI=1S/C24H24N4O6/c1-33-21(34-2)13-26-12-20(29)27-19(24(26)30)11-17-16-5-3-4-6-18(16)25-22(17)23(27)14-7-9-15(10-8-14)28(31)32/h3-10,19,21,23,25H,11-13H2,1-2H3/t19-,23?/m0/s1
• InChIKey: AWPUNSMXKSJZMR-HSTJUUNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2,2-dimethoxyethyl)-2-(4-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-(2,2-dimethoxyethyl)-2-(4-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: 164262069
• PubChem CID: 16401539

CALCULATED PROPERTIES

• Acid pKa: 15.169931
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.188018
• LogD (pH = 7.4): 2.188018
• Log P: 2.188018
• Molar Refractivity: 122.464 cm^3
• Polarizability: 47.762695 Å^3
• Polar Surface Area: 120.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds