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

• ChemBase ID: 155174
• Molecular Formular: C24H37NaO22S
• Molecular Mass: 732.59215
• Monoisotopic Mass: 732.13948811
• 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]1O)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)CO)O)O)O.[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]1O)O[C@H]1O[C@@H]2CO[C@H]([C@H]1O)C2O)O.[Na+]
• InChI: InChI=1S/C24H38O22S.Na/c25-1-5-9(27)18(44-22-12(30)17-10(28)7(41-22)3-37-17)13(31)23(40-5)43-15-8-4-38-19(15)14(32)24(42-8)45-20-11(29)21(33)39-6(2-26)16(20)46-47(34,35)36;/h5-33H,1-4H2,(H,34,35,36);/q;+1/p-1/t5-,6-,7-,8-,9+,10?,11-,12-,13-,14-,15?,16+,17+,18+,19-,20-,21-,22-,23+,24-;/m1./s1
• InChIKey: OELQSMOXZBMFBA-VZRJCJMASA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 108321-78-4
• MDL Number: MFCD00078786
• PubChem SID: 162249312
• PubChem CID: 71312093

CALCULATED PROPERTIES

• Acid pKa: -1.912343
• H Acceptors: 21
• H Donor: 9
• LogD (pH = 5.5): -8.243049
• LogD (pH = 7.4): -8.243121
• Log P: -7.656036
• Molar Refractivity: 135.0132 cm^3
• Polarizability: 58.79689 Å^3
• Polar Surface Area: 331.57 Å^2
• Rotatable Bonds: 10
• 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

• Purity: ≥98%
• Linear Formula: C24H37O22SNa

DETAILS

Sigma Aldrich - N8636

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