(8S)-6-(3-hydroxypropyl)-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: 198218
• Molecular Formular: C23H22N4O5
• Molecular Mass: 434.44458
• Monoisotopic Mass: 434.15901982
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCO)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: OCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N4O5/c28-10-4-9-25-13-20(29)26-19(23(25)30)12-17-16-7-1-2-8-18(16)24-21(17)22(26)14-5-3-6-15(11-14)27(31)32/h1-3,5-8,11,19,22,24,28H,4,9-10,12-13H2/t19-,22?/m0/s1
• InChIKey: KFHUICCRGOQGNG-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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: 164254128
• PubChem CID: 16399132

CALCULATED PROPERTIES

• Acid pKa: 15.100712
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3259488
• LogD (pH = 7.4): 1.3259488
• Log P: 1.3259488
• Molar Refractivity: 116.7971 cm^3
• Polarizability: 45.14099 Å^3
• Polar Surface Area: 122.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds