N-[(2R,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide

• ChemBase ID: 132886
• Molecular Formular: C42H85NO3
• Molecular Mass: 652.1292
• Monoisotopic Mass: 651.65294559
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)[C@@H](CCCCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)CO
• InChI: InChI=1S/C42H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,44-45H,3-39H2,1-2H3,(H,43,46)/t40-,41-/m1/s1
• InChIKey: BPLYVSYSBPLDOA-GYOJGHLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide
• IUPAC Traditional name: N-[(2R,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide
• Synonyms: N-Tetracosanoyl-DL-dihydrosphingosine; N-Lignoceroyl-DL-dihydrosphingosine

Database IDs

• CAS Number: 75196-33-7
• MDL Number: MFCD00056283
• PubChem SID: 24896521; 162227163
• PubChem CID: 16219598

CALCULATED PROPERTIES

• Acid pKa: 13.831979
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 14.627917
• LogD (pH = 7.4): 14.627918
• Log P: 14.627918
• Molar Refractivity: 201.6211 cm^3
• Polarizability: 80.593346 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 39
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ~98%