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

• ChemBase ID: 197893
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCCCC)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C26H29N3O2/c1-2-3-4-10-15-28-17-23(30)29-22(26(28)31)16-20-19-13-8-9-14-21(19)27-24(20)25(29)18-11-6-5-7-12-18/h5-9,11-14,22,25,27H,2-4,10,15-17H2,1H3/t22-,25?/m0/s1
• InChIKey: TXUNVCLTDVNXER-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-hexyl-2-phenyl-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-hexyl-2-phenyl-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: 164253803
• PubChem CID: 16399058

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.229143
• LogD (pH = 7.4): 4.229143
• Log P: 4.229143
• Molar Refractivity: 121.3903 cm^3
• Polarizability: 48.199207 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