2-({6-[(6-{[(4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 133818
• Molecular Formular: C36H67NO17
• Molecular Mass: 785.91368
• Monoisotopic Mass: 785.44089969
• SMILES: CCCCCCCCCCCCC/C=C/C(C(COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)N)O
• Canonical SMILES: CCCCCCCCCCCCC/C=C/C(C(COC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O)N)O
• InChI: InChI=1S/C36H67NO17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(41)20(37)19-49-34-30(47)27(44)32(23(17-39)51-34)54-36-31(48)28(45)33(24(18-40)52-36)53-35-29(46)26(43)25(42)22(16-38)50-35/h14-15,20-36,38-48H,2-13,16-19,37H2,1H3/b15-14+
• InChIKey: GRGNVOCPFLXGDQ-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-[(6-{[(4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-({6-[(6-{[(4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: α-D-Gal-(1→4)-β-D-Gal-(1→4)-β-D-Glc-1→O-sphingosine; Globotriaosylsphingosine from porcine blood

Database IDs

• CAS Number: 126550-86-5
• MDL Number: MFCD00675433
• PubChem SID: 162228095; 24895378
• PubChem CID: 6367906

CALCULATED PROPERTIES

• Acid pKa: 11.776995
• H Acceptors: 18
• H Donor: 12
• LogD (pH = 5.5): -3.6796157
• LogD (pH = 7.4): -2.4555979
• Log P: -0.7459269
• Molar Refractivity: 189.1319 cm^3
• Polarizability: 77.44004 Å^3
• Polar Surface Area: 303.93 Å^2
• Rotatable Bonds: 24
• 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