N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)hexadecanamide

• ChemBase ID: 153567
• Molecular Formular: C40H77NO8
• Molecular Mass: 700.04128
• Monoisotopic Mass: 699.56491843
• SMILES: CCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(/C=C/CCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NC(C(/C=C/CCCCCCCCCCCCC)O)COC1OC(CO)C(C(C1O)O)O
• InChI: InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)
• InChIKey: VJLLLMIZEJJZTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)hexadecanamide
• IUPAC Traditional name: N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)hexadecanamide
• Synonyms: N-Hexadecanoyl cerebroside; N-Palmitoyl cerebroside semisynthetic from bovine brain cerebrosides

Database IDs

• CAS Number: 34324-89-5
• MDL Number: MFCD00955532
• PubChem SID: 162247706
• PubChem CID: 14035028

CALCULATED PROPERTIES

• Acid pKa: 12.181224
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 9.094518
• LogD (pH = 7.4): 9.094512
• Log P: 9.09452
• Molar Refractivity: 198.189 cm^3
• Polarizability: 79.121765 Å^3
• Polar Surface Area: 148.71 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
• Storage Temperature: -20°C

Product Information

• Purity: ~97%
• Empirical Formula (Hill Notation): C40H77NO8