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

• ChemBase ID: 132661
• Molecular Formular: C48H95NO8
• Molecular Mass: 814.2698
• Monoisotopic Mass: 813.70576901
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C(CCCCCCCCCCCCCCC)O)COC1OC(CO)C(C(C1O)O)O
• InChI: InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)
• InChIKey: SNPQGCDJHZAVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl)tetracosanamide
• IUPAC Traditional name: N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl)tetracosanamide
• Synonyms: 1-O-(β-D-Galactopyranosyl)-N-tetracosanoyl-DL-dihydrosphingosine; N-Lignoceroyldihydro-galacto-cere-broside; 1-O-(β-D-Glucopyranosyl)-n-tetracosanoyl-DL-dihydrosphingosine; N-Lignoceroyldihydroglucocerebroside

Database IDs

• CAS Number: 76334-09-3; 86941-06-2
• MDL Number: MFCD00070179; MFCD00057504
• PubChem SID: 24896499; 162226938
• PubChem CID: 4558205

CALCULATED PROPERTIES

• Acid pKa: 12.191472
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 12.857081
• LogD (pH = 7.4): 12.857076
• Log P: 12.857083
• Molar Refractivity: 234.0344 cm^3
• Polarizability: 94.09312 Å^3
• Polar Surface Area: 148.71 Å^2
• Rotatable Bonds: 42
• 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: ~95% lignoceric acid basis (predominant fatty acid); ~99% sphingolipid basis (TLC)
• Compostion: Sphingolipid content, ~99% (by TLC)
• Empirical Formula (Hill Notation): C48H95NO8