(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol [(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 [(2R,3R,4S,5R,6S)-4,5,6-tris(propanoyloxy)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(propanoyloxy)-6-[(propanoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl propanoate

• ChemBase ID: 146112
• Molecular Formular: C76H114O49
• Molecular Mass: 1811.68896
• Monoisotopic Mass: 1810.64287003
• SMILES: CCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC)OC(=O)CC)OC(=O)CC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC)OC(=O)CC)OC(=O)CC)OC(=O)CC.CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C.C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O)CO)O)O)O)O
• 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.OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O.CCC(=O)OC[C@H]1O[C@@H](OC(=O)CC)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COC(=O)CC)[C@H]([C@@H]([C@H]1OC(=O)CC)OC(=O)CC)OC(=O)CC)OC(=O)CC)OC(=O)CC
• InChI: InChI=1S/C36H54O19.C28H38O19.C12H22O11/c1-9-21(37)45-17-19-29(49-23(39)11-3)31(50-24(40)12-4)34(53-27(43)15-7)36(48-19)55-30-20(18-46-22(38)10-2)47-35(54-28(44)16-8)33(52-26(42)14-6)32(30)51-25(41)13-5;1-11(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;13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h19-20,29-36H,9-18H2,1-8H3;19-28H,9-10H2,1-8H3;3-20H,1-2H2/t19-,20-,29-,30-,31+,32+,33-,34-,35+,36+;19-,20-,21-,22-,23+,24+,25-,26-,27-,28+;3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m111/s1
• InChIKey: HKQOBOMRSSHSTC-DIBAFDJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol [(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 [(2R,3R,4S,5R,6S)-4,5,6-tris(propanoyloxy)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(propanoyloxy)-6-[(propanoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl propanoate
• IUPAC Traditional name: β-cellobiose [(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 [(2R,3R,4S,5R,6S)-4,5,6-tris(propanoyloxy)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(propanoyloxy)-6-[(propanoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl propanoate
• Synonyms: Cellulose acetate propionate; 醋酸丙酸纤维素

Database IDs

• CAS Number: 9004-39-1
• MDL Number: MFCD00146341
• PubChem SID: 162240311; 24859838; 24860961; 24860837
• PubChem CID: 16212087

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): 4.4299154
• LogD (pH = 7.4): 4.4299154
• Log P: 4.4299154
• Molar Refractivity: 178.5639 cm^3
• Polarizability: 74.28968 Å^3
• Polar Surface Area: 238.09 Å^2
• Rotatable Bonds: 52
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 188-210 °C(lit.)
• Density: 1.23 g/mL at 25 °C(lit.)

Safety Information

• German water hazard class: nwg
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Extent of Labeling: ~1.8 wt. % Hydroxyl; ~2.5 wt. % Acetyl; ~2.6 wt. % Hydroxyl; ~45 wt. % Propionyl; ~46 wt. % Propionyl; ~5 wt. % Hydroxyl; 0.0-1.0 wt. % Acetyl; 40-45 wt. % Propionyl
• Mol. Weight: average Mn ~15,000 by GPC; average Mn ~25,000 by GPC; average Mn ~75,000 by GPC
• Empirical Formula (Hill Notation): C76H114O49

DETAILS

Sigma Aldrich - 341541

Packaging
250 g in poly bottle

Sigma Aldrich - 340642

Packaging
250 g in poly bottle

Sigma Aldrich - 330183

Packaging
1 kg in poly bottle