2-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(octadecylsulfanyl)ethoxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

• ChemBase ID: 134037
• Molecular Formular: C44H82O21S
• Molecular Mass: 979.17428
• Monoisotopic Mass: 978.50693064
• SMILES: CCCCCCCCCCCCCCCCCCSCCOC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCSCCOC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)OC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C44H82O21S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-66-20-18-58-41-37(56)33(52)39(26(22-46)61-41)65-44-38(57)34(53)40(27(23-47)62-44)64-43-36(55)32(51)30(49)28(63-43)24-59-42-35(54)31(50)29(48)25(21-45)60-42/h25-57H,2-24H2,1H3
• InChIKey: LCVLXPYSKDKYEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(octadecylsulfanyl)ethoxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(octadecylsulfanyl)ethoxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
• Synonyms: α-D-Glc-(1→6)-α-D-Glc-(1→4)-α-D-Glc-(1→4)-β-D-Glc-1→O-OTE; Octadecylthioethyl 4-O-(4-O-[6-O-α-D-glucopyranosyl-α-D-glucopyranosyl]-α-D-glucopyranosyl)-β-D-glucopyranoside

Database IDs

• CAS Number: 90215-01-3
• MDL Number: MFCD00133685
• PubChem SID: 24897984; 162228314
• PubChem CID: 4182662

CALCULATED PROPERTIES

• Acid pKa: 11.675491
• H Acceptors: 21
• H Donor: 13
• LogD (pH = 5.5): 0.63453156
• LogD (pH = 7.4): 0.63450885
• Log P: 0.63453186
• Molar Refractivity: 233.3772 cm^3
• Polarizability: 95.95497 Å^3
• Polar Surface Area: 336.83 Å^2
• Rotatable Bonds: 31
• 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%