N-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadecan-2-yl)octadecanamide

• ChemBase ID: 155274
• Molecular Formular: C48H93NO13
• Molecular Mass: 892.25092
• Monoisotopic Mass: 891.66469204
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)C(CCCCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)NC(C(CCCCCCCCCCCCCCC)O)COC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O
• InChI: InChI=1S/C48H93NO13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(53)49-36(37(52)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-59-47-45(58)43(56)46(39(34-51)61-47)62-48-44(57)42(55)41(54)38(33-50)60-48/h36-39,41-48,50-52,54-58H,3-35H2,1-2H3,(H,49,53)
• InChIKey: PZGGVRFULLAFKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadecan-2-yl)octadecanamide
• IUPAC Traditional name: N-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadecan-2-yl)octadecanamide
• Synonyms: 1-O-(β-D-Lactosyl)-N-octadecanoyl-DL-dihydrosphingosine; N-Stearoyl-DL-dihydrolactocerebroside

Database IDs

• CAS Number: 15373-20-3
• MDL Number: MFCD00057486
• PubChem SID: 24899427; 162249412
• PubChem CID: 4639583

CALCULATED PROPERTIES

• Acid pKa: 11.927236
• H Acceptors: 13
• H Donor: 9
• LogD (pH = 5.5): 8.418836
• LogD (pH = 7.4): 8.418822
• Log P: 8.418836
• Molar Refractivity: 238.8417 cm^3
• Polarizability: 96.67149 Å^3
• Polar Surface Area: 227.86 Å^2
• Rotatable Bonds: 39
• 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

• Empirical Formula (Hill Notation): C48H93NO13

DETAILS

Sigma Aldrich - S0129

Linkage
Contains approx. 15% of the palmitoyl analog.