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

• ChemBase ID: 206359
• Molecular Formular: C29H27N3O4
• Molecular Mass: 481.54238
• Monoisotopic Mass: 481.20015636
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC(c1ccccc1)O)c1c([nH]3)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CC(c1ccccc1)O
• InChI: InChI=1S/C29H27N3O4/c1-36-25-14-8-6-12-20(25)28-27-21(19-11-5-7-13-22(19)30-27)15-23-29(35)31(17-26(34)32(23)28)16-24(33)18-9-3-2-4-10-18/h2-14,23-24,28,30,33H,15-17H2,1H3/t23-,24?,28?/m0/s1
• InChIKey: UQOQJTHQERXYQB-YORJTSSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-hydroxy-2-phenylethyl)-2-(2-methoxyphenyl)-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-hydroxy-2-phenylethyl)-2-(2-methoxyphenyl)-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: 164262269
• PubChem CID: 16401591

CALCULATED PROPERTIES

• Acid pKa: 14.05657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9525738
• LogD (pH = 7.4): 2.9525738
• Log P: 2.9525738
• Molar Refractivity: 135.353 cm^3
• Polarizability: 53.536304 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds