(8S)-6-[2-(4-methoxyphenyl)ethyl]-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: 197111
• Molecular Formular: C29H27N3O3
• Molecular Mass: 465.54298
• Monoisotopic Mass: 465.20524174
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1ccc(cc1)OC)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C29H27N3O3/c1-35-21-13-11-19(12-14-21)15-16-31-18-26(33)32-25(29(31)34)17-23-22-9-5-6-10-24(22)30-27(23)28(32)20-7-3-2-4-8-20/h2-14,25,28,30H,15-18H2,1H3/t25-,28?/m0/s1
• InChIKey: JNICWLUKFOTQGL-ALLRNTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(4-methoxyphenyl)ethyl]-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-[2-(4-methoxyphenyl)ethyl]-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: 164253021
• PubChem CID: 16398913

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8715699
• LogD (pH = 7.4): 3.8715699
• Log P: 3.8715699
• Molar Refractivity: 134.1455 cm^3
• Polarizability: 52.93676 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (1:5)
• Classification: Rare Derivatives of Natural Compounds