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

• ChemBase ID: 197414
• Molecular Formular: C30H29N3O3
• Molecular Mass: 479.56956
• Monoisotopic Mass: 479.2208918
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CC(c1ccccc1)O)c1c([nH]2)cccc1
• Canonical SMILES: OC(c1ccccc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C30H29N3O3/c34-27(21-11-5-2-6-12-21)18-32-19-28(35)33-25(16-15-20-9-3-1-4-10-20)29-23(17-26(33)30(32)36)22-13-7-8-14-24(22)31-29/h1-14,25-27,31,34H,15-19H2/t25?,26-,27?/m0/s1
• InChIKey: VWBDAIDVIJWGOX-QLLQDVQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-hydroxy-2-phenylethyl)-2-(2-phenylethyl)-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-phenylethyl)-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: 164253324
• PubChem CID: 16398962

CALCULATED PROPERTIES

• Acid pKa: 14.064314
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8434749
• LogD (pH = 7.4): 3.8434749
• Log P: 3.8434749
• Molar Refractivity: 138.2458 cm^3
• Polarizability: 54.72442 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds