methyl (1R,4S,12R,13R,21S)-20-oxo-5,15-diazahexacyclo[11.5.2.11,12.04,12.06,11.015,21]henicosa-6,8,10-triene-4-carboxylate

• ChemBase ID: 304465
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: c1ccc2c(c1)[C@@]13[C@@](N2)(CC[C@]24[C@@H]1N(CCC2)C[C@@H]3C(=O)C4)C(=O)OC
• Canonical SMILES: COC(=O)[C@@]12CC[C@]34[C@H]5[C@@]2([C@H](CN5CCC3)C(=O)C4)c2c(N1)cccc2
• InChI: InChI=1S/C21H24N2O3/c1-26-18(25)20-9-8-19-7-4-10-23-12-14(16(24)11-19)21(20,17(19)23)13-5-2-3-6-15(13)22-20/h2-3,5-6,14,17,22H,4,7-12H2,1H3/t14-,17+,19-,20-,21+/m1/s1
• InChIKey: DQJVZFCMYXOSQZ-FHBRLQHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,4S,12R,13R,21S)-20-oxo-5,15-diazahexacyclo[11.5.2.1^1,^1^2.0^4,^1^2.0^6,^1^1.0^1^5,^2^1]henicosa-6,8,10-triene-4-carboxylate
• IUPAC Traditional name: methyl (1R,4S,12R,13R,21S)-20-oxo-5,15-diazahexacyclo[11.5.2.1^1,^1^2.0^4,^1^2.0^6,^1^1.0^1^5,^2^1]henicosa-6,8,10-triene-4-carboxylate
• Synonyms: Methyl demethoxycarbonylchanofruticosinate

Database IDs

• CAS Number: 80151-89-9

CALCULATED PROPERTIES

• Acid pKa: 12.505212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2827672
• LogD (pH = 7.4): 0.40778702
• Log P: 1.775213
• Molar Refractivity: 97.5757 cm^3
• Polarizability: 37.815273 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.0