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

• ChemBase ID: 201394
• 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)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CC(c1ccccc1)O
• InChI: InChI=1S/C29H27N3O4/c1-36-20-11-7-10-19(14-20)28-27-22(21-12-5-6-13-23(21)30-27)15-24-29(35)31(17-26(34)32(24)28)16-25(33)18-8-3-2-4-9-18/h2-14,24-25,28,30,33H,15-17H2,1H3/t24-,25?,28?/m0/s1
• InChIKey: AFUUQXZOMDAGHU-UBWKCHSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-hydroxy-2-phenylethyl)-2-(3-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-(3-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: 164257304
• PubChem CID: 16399842

CALCULATED PROPERTIES

• Acid pKa: 14.056734
• 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: 53.536057 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