disodium (2R,3S,4R,5R,6S)-4-{[(1R,3R,4R,5S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy}-6-{[(1R,3R,4R,5R)-3-{[(2R,3R,4R,5S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-(sulfonatooxy)oxan-4-yl]oxy}-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl sulfate

• ChemBase ID: 155165
• Molecular Formular: C24H36Na2O25S2
• Molecular Mass: 834.63718
• Monoisotopic Mass: 834.07824721
• SMILES: C1[C@@H]2C([C@H](O1)[C@H]([C@H](O2)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1OS(=O)(=O)[O-])CO)OC1[C@H]2CO[C@@H]1[C@H]([C@H](O2)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1OS(=O)(=O)[O-])CO)O)O)O)O)O)O.[Na+].[Na+]
• Canonical SMILES: OC[C@H]1O[C@@H](OC2[C@H]3CO[C@@H]2[C@H]([C@H](O3)O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]([C@@H]2OS(=O)(=O)[O-])CO)O)[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O[C@H]1O[C@@H]2CO[C@H]([C@H]1O)C2O)O.[Na+].[Na+]
• InChI: InChI=1S/C24H38O25S2.2Na/c25-1-5-15(48-50(33,34)35)19(10(28)21(32)41-5)46-23-12(30)18-14(8(44-23)4-40-18)45-24-13(31)20(16(6(2-26)42-24)49-51(36,37)38)47-22-11(29)17-9(27)7(43-22)3-39-17;;/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/t5-,6-,7-,8-,9?,10-,11-,12-,13-,14?,15+,16+,17+,18-,19-,20-,21-,22-,23-,24+;;/m1../s1
• InChIKey: VJDGBWQZCPEBMZ-PHERPFAOSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2R,3S,4R,5R,6S)-4-{[(1R,3R,4R,5S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy}-6-{[(1R,3R,4R,5R)-3-{[(2R,3R,4R,5S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-(sulfonatooxy)oxan-4-yl]oxy}-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl sulfate
• IUPAC Traditional name: disodium (2R,3S,4R,5R,6S)-4-{[(1R,3R,4R,5S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy}-6-{[(1R,3R,4R,5R)-3-{[(2R,3R,4R,5S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-(sulfonatooxy)oxan-4-yl]oxy}-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl sulfate
• Synonyms: Neocarratetraose 41,43-disulfate disodium salt

Database IDs

• CAS Number: 108347-92-8
• PubChem SID: 162249303
• PubChem CID: 71312089

CALCULATED PROPERTIES

• Acid pKa: -2.227391
• H Acceptors: 23
• H Donor: 8
• LogD (pH = 5.5): -10.564458
• LogD (pH = 7.4): -10.564533
• Log P: -9.410482
• Molar Refractivity: 143.8833 cm^3
• Polarizability: 63.689594 Å^3
• Polar Surface Area: 377.77 Å^2
• Rotatable Bonds: 12
• 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: 2-8°C

Product Information

• Linear Formula: C24H36O25S2Na2

DETAILS

Sigma Aldrich - N8136

Other Notes
Mixed anomers
Preparation Note
Prepared enzymatically from κ-carrageenan.