(2R)-N-[(2S,3S,4R,8E)-3,4-dihydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-8-en-2-yl]-2-hydroxytetracosanamide

• ChemBase ID: 304443
• Molecular Formular: C48H93NO10
• Molecular Mass: 844.25272
• Monoisotopic Mass: 843.67994818
• SMILES: C(=O)([C@@H](CCCCCCCCCCCCCCCCCCCCCC)O)N[C@@H](CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C48H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h27,29,39-46,48,50-56H,3-26,28,30-38H2,1-2H3,(H,49,57)/b29-27+/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1
• InChIKey: QZNIVVAKPLIDJX-BSLJDOEJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[(2S,3S,4R,8E)-3,4-dihydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-8-en-2-yl]-2-hydroxytetracosanamide
• IUPAC Traditional name: (2R)-N-[(2S,3S,4R,8E)-3,4-dihydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-8-en-2-yl]-2-hydroxytetracosanamide
• Synonyms: Momor-cerebroside I

Database IDs

• CAS Number: 606125-07-9

CALCULATED PROPERTIES

• Acid pKa: 12.040759
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): 10.549191
• LogD (pH = 7.4): 10.549182
• Log P: 10.549191
• Molar Refractivity: 238.0047 cm^3
• Polarizability: 95.097885 Å^3
• Polar Surface Area: 189.17 Å^2
• Rotatable Bonds: 41
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.0