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

• ChemBase ID: 198525
• Molecular Formular: C29H22N2O5
• Molecular Mass: 478.49538
• Monoisotopic Mass: 478.15287181
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N1C2c2c(C=C1)cccc2)C(=O)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2C(=O)N(C(=O)[C@@H]2C2N1C=Cc1c2cccc1)Cc1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C29H22N2O5/c32-27(19-7-2-1-3-8-19)26-24-23(25-20-9-5-4-6-18(20)12-13-30(25)26)28(33)31(29(24)34)15-17-10-11-21-22(14-17)36-16-35-21/h1-14,23-26H,15-16H2/t23-,24+,25?,26-/m0/s1
• InChIKey: AHPHQJCTZGBEMP-HLMSNRGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S,12R,16S)-11-benzoyl-14-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-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: 164254435
• PubChem CID: 16399195

CALCULATED PROPERTIES

• Acid pKa: 13.011065
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1294856
• LogD (pH = 7.4): 3.530427
• Log P: 3.6926513
• Molar Refractivity: 131.054 cm^3
• Polarizability: 50.50682 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds