(8S)-6-(2-hydroxyethyl)-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: 196505
• Molecular Formular: C22H20N4O5
• Molecular Mass: 420.418
• Monoisotopic Mass: 420.14336976
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCO)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: OCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N4O5/c27-9-8-24-12-19(28)25-18(22(24)29)11-16-15-6-1-2-7-17(15)23-20(16)21(25)13-4-3-5-14(10-13)26(30)31/h1-7,10,18,21,23,27H,8-9,11-12H2/t18-,21?/m0/s1
• InChIKey: RHYKTIDFCSCRPA-YMXDCFFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-hydroxyethyl)-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-hydroxyethyl)-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: 164252415
• PubChem CID: 16398793

CALCULATED PROPERTIES

• Acid pKa: 15.025314
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2659891
• LogD (pH = 7.4): 1.2659891
• Log P: 1.2659891
• Molar Refractivity: 111.9317 cm^3
• Polarizability: 43.304424 Å^3
• Polar Surface Area: 122.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds