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

• ChemBase ID: 163968
• Molecular Formular: C40H54O27
• Molecular Mass: 966.84056
• Monoisotopic Mass: 966.28524647
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H](C(O[C@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC(=O)C)OC([C@H]([C@H]2OC(=O)C)OC(=O)C)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/C40H54O27/c1-15(41)52-12-26-29(55-18(4)44)32(56-19(5)45)36(60-23(9)49)39(64-26)67-31-28(14-54-17(3)43)65-40(37(61-24(10)50)34(31)58-21(7)47)66-30-27(13-53-16(2)42)63-38(62-25(11)51)35(59-22(8)48)33(30)57-20(6)46/h26-40H,12-14H2,1-11H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38?,39+,40+/m1/s1
• InChIKey: NNLVGZFZQQXQNW-ROFQTSFXSA-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-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-3-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-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: D-Cellotriose Undecaacetate; O-2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-D-glucopyranose Tetraacetate; O-2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-D-glucopyranose Tetraacetate; D-(+)-Cellohexose Eicosaacetate; D-Cellopentose Heptadecaacetate; O-2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-D-glucopyranose Tetraacetate; D-(+)-Cellotetraose Tetradecaacetate

Database IDs

• CAS Number: 355012-91-8; 17690-94-7; 83058-38-2; 83058-25-7
• PubChem SID: 162258103
• PubChem CID: 54120661

CALCULATED PROPERTIES

• H Acceptors: 16
• H Donor: 0
• LogD (pH = 5.5): -1.6218309
• LogD (pH = 7.4): -1.6218309
• Log P: -1.6218309
• Molar Refractivity: 201.4165 cm^3
• Polarizability: 85.16777 Å^3
• Polar Surface Area: 335.45 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid; White to Off-White Solid
• Melting Point: 140-144°C; 212-214°C; 233-235°C; 242-244°C

Safety Information

• Storage Condition: -20°C Freezer; Refrigerator