(11S,12R,16S)-11-benzoyl-14-[(1R)-1-phenylethyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-13,15-dione

• ChemBase ID: 199153
• Molecular Formular: C29H24N2O3
• Molecular Mass: 448.51246
• Monoisotopic Mass: 448.17869264
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N1C2c2c(C=C1)cccc2)C(=O)c1ccccc1)[C@@H](c1ccccc1)C
• Canonical SMILES: C[C@@H](N1C(=O)[C@@H]2[C@H](C1=O)C1N([C@@H]2C(=O)c2ccccc2)C=Cc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C29H24N2O3/c1-18(19-10-4-2-5-11-19)31-28(33)23-24(29(31)34)26(27(32)21-13-6-3-7-14-21)30-17-16-20-12-8-9-15-22(20)25(23)30/h2-18,23-26H,1H3/t18-,23+,24-,25?,26+/m1/s1
• InChIKey: NXPZNUXKWLSULU-UTIDZWQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S,12R,16S)-11-benzoyl-14-[(1R)-1-phenylethyl]-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-13,15-dione
• IUPAC Traditional name: (11S,12R,16S)-11-benzoyl-14-[(1R)-1-phenylethyl]-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-13,15-dione

Database IDs

• PubChem SID: 164255063
• PubChem CID: 16399340

CALCULATED PROPERTIES

• Acid pKa: 13.000688
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9766269
• LogD (pH = 7.4): 4.340461
• Log P: 4.485993
• Molar Refractivity: 129.7059 cm^3
• Polarizability: 49.885124 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds