(8S)-6-(3-butoxypropyl)-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: 195294
• Molecular Formular: C27H30N4O5
• Molecular Mass: 490.5509
• Monoisotopic Mass: 490.22162008
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOCCCC)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: CCCCOCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C27H30N4O5/c1-2-3-13-36-14-7-12-29-17-24(32)30-23(27(29)33)16-21-20-10-4-5-11-22(20)28-25(21)26(30)18-8-6-9-19(15-18)31(34)35/h4-6,8-11,15,23,26,28H,2-3,7,12-14,16-17H2,1H3/t23-,26?/m0/s1
• InChIKey: ZSRQHBNJOLHOFB-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-butoxypropyl)-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-butoxypropyl)-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: 164251204
• PubChem CID: 16398546

CALCULATED PROPERTIES

• Acid pKa: 15.169917
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2929742
• LogD (pH = 7.4): 3.2929742
• Log P: 3.2929742
• Molar Refractivity: 135.4219 cm^3
• Polarizability: 52.565628 Å^3
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds