(8S)-6-(2-hydroxy-2-phenylethyl)-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: 206838
• Molecular Formular: C28H24N4O5
• Molecular Mass: 496.51396
• Monoisotopic Mass: 496.17466989
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC(c1ccccc1)O)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: OC(c1ccccc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C28H24N4O5/c33-24(17-7-2-1-3-8-17)15-30-16-25(34)31-23(28(30)35)14-21-20-11-4-5-12-22(20)29-26(21)27(31)18-9-6-10-19(13-18)32(36)37/h1-13,23-24,27,29,33H,14-16H2/t23-,24?,27?/m0/s1
• InChIKey: MIYPQWVHOVHLCA-HVNPKJTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-hydroxy-2-phenylethyl)-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-(2-hydroxy-2-phenylethyl)-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: 164262748
• PubChem CID: 16401704

CALCULATED PROPERTIES

• Acid pKa: 14.056735
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0502293
• LogD (pH = 7.4): 3.050229
• Log P: 3.0502293
• Molar Refractivity: 136.2145 cm^3
• Polarizability: 52.871784 Å^3
• Polar Surface Area: 122.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds