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

• ChemBase ID: 163996
• Molecular Formular: C34H69NO3
• Molecular Mass: 539.91656
• Monoisotopic Mass: 539.52774507
• SMILES: C(CCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](CCCCCCCCCCCCCCC)O)CO
• InChI: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1
• InChIKey: GCGTXOVNNFGTPQ-JHOUSYSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide
• IUPAC Traditional name: C16DH cer
• Synonyms: N-Hexadecanoylsphinganine; N-Palmitoylsphinganine; C16 Dihydroceramide

Database IDs

• CAS Number: 5966-29-6
• PubChem SID: 162258131
• PubChem CID: 5283572

CALCULATED PROPERTIES

• Acid pKa: 13.831979
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 11.071368
• LogD (pH = 7.4): 11.071369
• Log P: 11.071369
• Molar Refractivity: 164.8131 cm^3
• Polarizability: 65.829155 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 100-102°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere