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

• ChemBase ID: 201514
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)CC(c3ccccc3)O)C2C)c2c([nH]1)cccc2
• Canonical SMILES: OC(c1ccccc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N3O3/c1-14-22-17(16-9-5-6-10-18(16)24-22)11-19-23(29)25(13-21(28)26(14)19)12-20(27)15-7-3-2-4-8-15/h2-10,14,19-20,24,27H,11-13H2,1H3/t14?,19-,20?/m0/s1
• InChIKey: PNJBYUKBHJXKKR-JEFDNNSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-hydroxy-2-phenylethyl)-2-methyl-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-methyl-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: 164257424
• PubChem CID: 16399865

CALCULATED PROPERTIES

• Acid pKa: 14.064715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7425799
• LogD (pH = 7.4): 1.7425798
• Log P: 1.7425799
• Molar Refractivity: 109.0258 cm^3
• Polarizability: 43.26759 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds