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

• ChemBase ID: 199627
• Molecular Formular: C29H35N3O2
• Molecular Mass: 457.6071
• Monoisotopic Mass: 457.27292738
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC(CC)CCCC)c1c([nH]3)cccc1)c1cc(ccc1)C
• Canonical SMILES: CCCCC(CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)C)[nH]c2c1cccc2)CC
• InChI: InChI=1S/C29H35N3O2/c1-4-6-11-20(5-2)17-31-18-26(33)32-25(29(31)34)16-23-22-13-7-8-14-24(22)30-27(23)28(32)21-12-9-10-19(3)15-21/h7-10,12-15,20,25,28,30H,4-6,11,16-18H2,1-3H3/t20?,25-,28?/m0/s1
• InChIKey: PMOXYJGEPHCCRY-IJWOKDSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-ethylhexyl)-2-(3-methylphenyl)-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-(3-methylphenyl)-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: 164255537
• PubChem CID: 16399438

CALCULATED PROPERTIES

• Acid pKa: 15.169942
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.552106
• LogD (pH = 7.4): 5.552106
• Log P: 5.552106
• Molar Refractivity: 135.5041 cm^3
• Polarizability: 53.656216 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds