N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]docosanamide

• ChemBase ID: 164002
• Molecular Formular: C40H79NO3
• Molecular Mass: 622.06016
• Monoisotopic Mass: 621.60599539
• SMILES: C(=C\[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC)O)/CCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO
• InChI: InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42-43H,3-32,34,36-37H2,1-2H3,(H,41,44)/b35-33+/t38-,39+/m0/s1
• InChIKey: KEPQASGDXIEOIL-GLQCRSEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]docosanamide
• IUPAC Traditional name: C22 cer
• Synonyms: N-[(3E)-2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-docosanamide; C22 Ceramide

Database IDs

• CAS Number: 869501-30-4
• PubChem SID: 162258137
• PubChem CID: 5283567

CALCULATED PROPERTIES

• Acid pKa: 13.619749
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 13.532765
• LogD (pH = 7.4): 13.532767
• Log P: 13.532767
• Molar Refractivity: 193.3817 cm^3
• Polarizability: 76.665886 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 97-99°C

Safety Information

• Storage Condition: Refrigerator