(2R,3R,4E)-2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl benzoate

• ChemBase ID: 133548
• Molecular Formular: C41H71NO4
• Molecular Mass: 642.00674
• Monoisotopic Mass: 641.53830976
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H](COC(=O)c1ccccc1)[C@@H](/C=C/CCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)COC(=O)c1ccccc1
• InChI: InChI=1S/C41H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-39(43)38(36-46-41(45)37-32-28-27-29-33-37)42-40(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,32-34,38-39,43H,3-26,31,35-36H2,1-2H3,(H,42,44)/b34-30+/t38-,39-/m1/s1
• InChIKey: FSBFJSGEMUZNSN-PCVDLYEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4E)-2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl benzoate
• IUPAC Traditional name: (2R,3R,4E)-2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl benzoate
• Synonyms: N-Palmitoyl-D-sphingosine 1-benzoate

Database IDs

• CAS Number: 166301-20-8
• MDL Number: MFCD00274450
• PubChem SID: 162227825; 24899065
• PubChem CID: 71308686

CALCULATED PROPERTIES

• Acid pKa: 13.373549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 13.360654
• LogD (pH = 7.4): 13.360655
• Log P: 13.360655
• Molar Refractivity: 195.5977 cm^3
• Polarizability: 77.14937 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter