(1R,10S,12R,13R,14S,16S,18R)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl acetate

• ChemBase ID: 304500
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c1ccc2c(c1)[C@@]13C(=N2)[C@H]2N4[C@@H](C1)C([C@@H](C2)[C@H]([C@@H]4C)C=O)[C@H]3OC(=O)C
• Canonical SMILES: O=C[C@@H]1[C@@H]2C[C@@H]3N([C@H]1C)[C@@H]1C2[C@@H](OC(=O)C)[C@]2(C3=Nc3c2cccc3)C1
• InChI: InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1
• InChIKey: GDXJMOGWONJRHL-FXRWJBKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,10S,12R,13R,14S,16S,18R)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6,8-tetraen-18-yl acetate
• IUPAC Traditional name: perakine
• Synonyms: Raucaffrine; Perakine

Database IDs

• CAS Number: 4382-56-3

CALCULATED PROPERTIES

• Acid pKa: 17.072657
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.370641
• LogD (pH = 7.4): 1.9129179
• Log P: 1.9268343
• Molar Refractivity: 96.9676 cm^3
• Polarizability: 37.381386 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0