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Synopsis

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Also known as: 9004-39-1, Cellulose acetate propionate, average mn ~15,000 by gpc, powder, Cellulose acetate propionate, average mn ~25,000 by gpc, powder, Cellulose acetate propionate, average mn ~75,000 by gpc, powder

Molecular Formula

C₇₆H₁₁₄O₄₉

Molecular Weight

1811.7 g/mol

InChI Key

HKQOBOMRSSHSTC-DIBAFDJWSA-N

1 2D Structure

Cellulose Acetate Propionate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-4,5,6-tri(propanoyloxy)-3-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate

2.1.2 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

2.1.3 InChI Key

HKQOBOMRSSHSTC-DIBAFDJWSA-N

2.1.4 Canonical SMILES

CCC(=O)OCC1C(C(C(C(O1)OC(=O)CC)OC(=O)CC)OC(=O)CC)OC2C(C(C(C(O2)COC(=O)CC)OC(=O)CC)OC(=O)CC)OC(=O)CC.CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C.C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O

2.1.5 Isomeric 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]2[C@@H]([C@H]([C@@H]([C@H](O2)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]2[C@@H]([C@H]([C@@H]([C@H](O2)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]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Cellulose Acetate Propionate

2.2.2 Depositor-Supplied Synonyms

1. 9004-39-1

2. Cellulose Acetate Propionate, Average Mn ~15,000 By Gpc, Powder

3. Cellulose Acetate Propionate, Average Mn ~25,000 By Gpc, Powder

4. Cellulose Acetate Propionate, Average Mn ~75,000 By Gpc, Powder

2.3 Create Date

2007-07-12

3 Chemical and Physical Properties

Molecular Formula	C₇₆H₁₁₄O₄₉
Molecular Weight	1811.7 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	49
Rotatable Bond Count	52
Exact Mass	1810.6428700 g/mol
Monoisotopic Mass	1810.6428700 g/mol
Topological Polar Surface Area	666 Å²
Heavy Atom Count	125
Formal Charge	0
Complexity	2910
Isotope Atom Count	0
Defined Atom Stereocenter Count	30
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3