(8S)-6-(2-ethylhexyl)-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 190988
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CC(CC)CCCC)c1c([nH]2)cccc1
• Canonical SMILES: CCCCC(CN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2)CC
• InChI: InChI=1S/C24H33N3O2/c1-5-7-10-16(6-2)14-26-15-21(28)27-20(23(26)29)13-18-17-11-8-9-12-19(17)25-22(18)24(27,3)4/h8-9,11-12,16,20,25H,5-7,10,13-15H2,1-4H3/t16?,20-/m0/s1
• InChIKey: NCYLRYJFQRVHOD-FZCLLLDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-ethylhexyl)-2,2-dimethyl-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-ethylhexyl)-2,2-dimethyl-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: 164246898
• PubChem CID: 16397607

CALCULATED PROPERTIES

• Acid pKa: 15.214889
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9515963
• LogD (pH = 7.4): 3.9515963
• Log P: 3.9515963
• Molar Refractivity: 115.2371 cm^3
• Polarizability: 45.963028 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds