[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase ID: 102353
• Molecular Formular: C28H38O19
• Molecular Mass: 678.58992
• Monoisotopic Mass: 678.200729
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](OC(=O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H38O19/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33/h19-28H,9-10H2,1-8H3/t19-,20-,21-,22-,23+,24+,25-,26-,27-,28+/m1/s1
• InChIKey: WOTQVEKSRLZRSX-HYSGBLIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methyl acetate; [(2R,3R,4S,5R,6S)-4,5,6-tris(acetyloxy)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methyl acetate; [(2R,3R,4S,5R,6S)-4,5,6-tris(acetyloxy)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: D-(+)-CELLOBIOSE OCTAACETATE; β-D-Maltose octaacetate; D-Cellobiose octaacetate

Database IDs

• CAS Number: 22352-19-8; 5346-90-7
• EC Number: 226-304-5
• MDL Number: MFCD00079432; MFCD00009600
• PubChem SID: 162088068
• PubChem CID: 107429

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): -1.1743716
• LogD (pH = 7.4): -1.1743716
• Log P: -1.1743716
• Molar Refractivity: 141.5487 cm^3
• Polarizability: 59.79338 Å^3
• Polar Surface Area: 238.09 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• 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: ~99%; 95+%

DETAILS

MP Biomedicals - 02101300

Crystalline
Purity: ~99%