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

• ChemBase ID: 163993
• Molecular Formular: C32H65NO3
• Molecular Mass: 511.8634
• Monoisotopic Mass: 511.49644495
• SMILES: C(CCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC)O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)CCCCCCCCCCCCC)CO)O
• InChI: InChI=1S/C32H65NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,34-35H,3-29H2,1-2H3,(H,33,36)/t30-,31+/m0/s1
• InChIKey: UDTSZXVRDXQARY-IOWSJCHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetradecanamide
• IUPAC Traditional name: C14DH cer
• Synonyms: N-Myristoylsphinganine; C14 Dihydroceramide

Database IDs

• CAS Number: 61389-70-6
• PubChem SID: 162258128
• PubChem CID: 10255824

CALCULATED PROPERTIES

• Acid pKa: 13.831979
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 10.182231
• LogD (pH = 7.4): 10.182232
• Log P: 10.182232
• Molar Refractivity: 155.6111 cm^3
• Polarizability: 62.13895 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 96-100°C

Safety Information

• Storage Condition: -20°C Freezer