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Triacetyl-β-cyclodextrin

CAT: 0013-GTR19245133-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19245133-01Size:50 mg
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Description
Triacetyl-β-cyclodextrin is a β-cyclodextrin with acetylated hydroxyl groups, suitable for biochemical experiments such as drug encapsulation and controlled release.
CAS Number
23739-88-0
Purity
99.28% (May vary between batches)
Smiles
O (C (C) =O) [C@H]1[C@]2 ([C@@H] (COC (C) =O) O[C@@] ([C@@H]1OC (C) =O) (O[C@]3 ([C@H] (OC (C) =O) [C@@H] (OC (C) =O) [C@] (O[C@@H]3COC (C) =O) (O[C@]4 ([C@H] (OC (C) =O) [C@@H] (OC (C) =O) [C@] (O[C@@H]4COC (C) =O) (O[C@]5 ([C@H] (OC (C) =O) [C@@H] (OC (C) =O) [C@@] (O[C@]6 ([C@H] (OC (C) =O) [C@@H] (OC (C) =O) [C@@] (O[C@]7 ([C@H] (OC (C) =O) [C@@H] (OC (C) =O) [C@@] (O[C@]8 ([C@H] (OC (C) =O) [C@@H] (OC (C) =O) [C@@] (O2) (O[C@@H]8COC (C) =O) [H]) [H]) (O[C@@H]7COC (C) =O) [H]) [H]) (O[C@@H]6COC (C) =O) [H]) [H]) (O[C@@H]5COC (C) =O) [H]) [H]) [H]) [H]) [H]) [H]) [H]) [H]
Molecular Formula
C84H112O56
Molecular Weight
2017.76
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Peracetylated beta-cyclodextrin
CAS Number23739-88-0
PubChem CID16131335
IUPAC Name[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
Molecular FormulaC84H112O56
Molecular Weight2017.8
XLogP-3
Topological Polar Surface Area682
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count56
Rotatable Bond Count49
Heavy Atom Count140
Formal Charge0
Complexity3700
SMILES
CC(=O)OC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OC(=O)C)OC(=O)C)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4OC(=O)C)OC(=O)C)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OC(=O)C)OC(=O)C)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6OC(=O)C)OC(=O)C)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7OC(=O)C)OC(=O)C)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8OC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C84H112O56/c1-29(85)106-22-50-57-64(113-36(8)92)71(120-43(15)99)78(127-50)135-58-51(23-107-30(2)86)129-80(73(122-45(17)101)65(58)114-37(9)93)137-60-53(25-109-32(4)88)131-82(75(124-47(19)103)67(60)116-39(11)95)139-62-55(27-111-34(6)90)133-84(77(126-49(21)105)69(62)118-41(13)97)140-63-56(28-112-35(7)91)132-83(76(125-48(20)104)70(63)119-42(14)98)138-61-54(26-110-33(5)89)130-81(74(123-46(18)102)68(61)117-40(12)96)136-59-52(24-108-31(3)87)128-79(134-57)72(121-44(16)100)66(59)115-38(10)94/h50-84H,22-28H2,1-21H3/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1
InChIKey
NOPKOJDDVCBPTP-XEHVGNMASA-N
Chemical Structure
2D Structure
2D structure of Peracetylated beta-cyclodextrin
CAS: 23739-88-0
CID: 16131335
Formula: C84H112O56
MW: 2017.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2017.8
XLogP3-3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count56
Rotatable Bond Count49
Exact Mass2016.5916223
Monoisotopic Mass2016.5916223
Topological Polar Surface Area682 Ų
Heavy Atom Count140
Formal Charge0
Complexity3700
Isotope Atom Count0
Defined Atom Stereocenter Count35
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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