(8S)-6-(5-hydroxypentyl)-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: 198052
• Molecular Formular: C25H26N4O5
• Molecular Mass: 462.49774
• Monoisotopic Mass: 462.19031995
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCCCO)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: OCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C25H26N4O5/c30-12-5-1-4-11-27-15-22(31)28-21(25(27)32)14-19-18-9-2-3-10-20(18)26-23(19)24(28)16-7-6-8-17(13-16)29(33)34/h2-3,6-10,13,21,24,26,30H,1,4-5,11-12,14-15H2/t21-,24?/m0/s1
• InChIKey: PXDCBAZSWWAXPQ-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(5-hydroxypentyl)-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-(5-hydroxypentyl)-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: 164253962
• PubChem CID: 16399090

CALCULATED PROPERTIES

• Acid pKa: 15.169917
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2878802
• LogD (pH = 7.4): 2.2878802
• Log P: 2.2878802
• Molar Refractivity: 126.0427 cm^3
• Polarizability: 48.81619 Å^3
• Polar Surface Area: 122.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds