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

• ChemBase ID: 198964
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCCCC)c1c([nH]3)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C28H33N3O4/c1-4-5-6-9-15-30-17-24(32)31-22(28(30)33)16-20-18-11-7-8-13-21(18)29-25(20)26(31)19-12-10-14-23(34-2)27(19)35-3/h7-8,10-14,22,26,29H,4-6,9,15-17H2,1-3H3/t22-,26?/m0/s1
• InChIKey: OKOQIAFXZBJNDQ-CHQVSRGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2,3-dimethoxyphenyl)-6-hexyl-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)-2-(2,3-dimethoxyphenyl)-6-hexyl-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: 164254874
• PubChem CID: 16399302

CALCULATED PROPERTIES

• Acid pKa: 15.167749
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9138007
• LogD (pH = 7.4): 3.9138007
• Log P: 3.9138007
• Molar Refractivity: 134.3167 cm^3
• Polarizability: 53.209454 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds