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Cellulose Triacetate

Cellulose Triacetate

Synopsis, Chemistry

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Also known as: Triacetylcellulose, 9012-09-3, Beta-cellotriose undecaacetate, Chebi:53498, Zinc169639103

Molecular Formula

C₄₀H₅₄O₂₇

Molecular Weight

966.8 g/mol

InChI Key

NNLVGZFZQQXQNW-ADJNRHBOSA-N

1 2D Structure

Cellulose Triacetate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate

2.1.2 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

2.1.3 InChI Key

NNLVGZFZQQXQNW-ADJNRHBOSA-N

2.1.4 Canonical SMILES

CC(=O)OCC1C(C(C(C(O1)OC2C(OC(C(C2OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

2.1.5 Isomeric SMILES

CC(=O)OC[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]2OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Triacetylcellulose

2.2.2 Depositor-Supplied Synonyms

1. Triacetylcellulose

2. 9012-09-3

3. Beta-cellotriose Undecaacetate

4. Chebi:53498

5. Zinc169639103

2.3 Create Date

2009-11-19

3 Chemical and Physical Properties

Molecular Formula	C₄₀H₅₄O₂₇
Molecular Weight	966.8 g/mol
XLogP3	-1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	27
Rotatable Bond Count	29
Exact Mass	966.28524644 g/mol
Monoisotopic Mass	966.28524644 g/mol
Topological Polar Surface Area	335 Å²
Heavy Atom Count	67
Formal Charge	0
Complexity	1850
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Indicators and Reagents

Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant and Hackh's Chemical Dictionary, 5th ed, p301, p499) (See all compounds classified as Indicators and Reagents.)