8,9-dimethyl (1R,9S,12R,17S)-16-formyl-19-oxo-8,16-diazapentacyclo[10.5.3.01,9.02,7.012,17]icosa-2,4,6-triene-8,9-dicarboxylate

• ChemBase ID: 304533
• Molecular Formular: C23H26N2O6
• Molecular Mass: 426.46234
• Monoisotopic Mass: 426.17908656
• SMILES: c1ccc2c(c1)[C@@]13[C@@](N2C(=O)OC)(CC[C@@]2([C@@H]1N(CCC2)C=O)CC(=O)C3)C(=O)OC
• Canonical SMILES: O=CN1CCC[C@@]23[C@H]1[C@@]1(CC(=O)C3)c3ccccc3N([C@]1(CC2)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C23H26N2O6/c1-30-19(28)23-10-9-21-8-5-11-24(14-26)18(21)22(23,13-15(27)12-21)16-6-3-4-7-17(16)25(23)20(29)31-2/h3-4,6-7,14,18H,5,8-13H2,1-2H3/t18-,21+,22+,23+/m0/s1
• InChIKey: OMANQXKGUWJXTD-JBJBFBLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,9-dimethyl (1R,9S,12R,17S)-16-formyl-19-oxo-8,16-diazapentacyclo[10.5.3.0^1,^9.0^2,^7.0^1^2,^1^7]icosa-2,4,6-triene-8,9-dicarboxylate
• IUPAC Traditional name: 8,9-dimethyl (1R,9S,12R,17S)-16-formyl-19-oxo-8,16-diazapentacyclo[10.5.3.0^1,^9.0^2,^7.0^1^2,^1^7]icosa-2,4,6-triene-8,9-dicarboxylate
• Synonyms: 11,12-De(methylenedioxy)danuphylline

Database IDs

• CAS Number: 888482-17-5

CALCULATED PROPERTIES

• Acid pKa: 17.06284
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4209055
• LogD (pH = 7.4): 1.4209058
• Log P: 1.4209058
• Molar Refractivity: 108.6772 cm^3
• Polarizability: 42.73528 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.