4,5-dimethyl (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-4,5-dicarboxylate

• ChemBase ID: 304409
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: c1ccc2c(c1)[C@@]13[C@@](N2C(=O)OC)(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(N1C(=O)OC)cccc2
• InChI: InChI=1S/C23H26N2O5/c1-29-19(27)22-10-9-21-8-5-11-24-13-15(17(26)12-21)23(22,18(21)24)14-6-3-4-7-16(14)25(22)20(28)30-2/h3-4,6-7,15,18H,5,8-13H2,1-2H3/t15-,18+,21-,22-,23+/m1/s1
• InChIKey: WLIDZKOEMWHMRI-UYUNAAPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl (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-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-dimethyl (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-4,5-dicarboxylate
• Synonyms: Methyl chanofruticosinate

Database IDs

• CAS Number: 14050-92-1

CALCULATED PROPERTIES

• Acid pKa: 15.832788
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6920716
• LogD (pH = 7.4): 1.0798154
• Log P: 2.0235023
• Molar Refractivity: 106.9844 cm^3
• Polarizability: 42.280476 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.0