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Carboxymethyl-β-cyclodextrin

CAT: 0013-GTR19248829-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19248829-03Size:100 mg
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Description
Carboxymethyl-β-cyclodextrin, 99% is a cationic cyclodextrin that is commonly used as a drug carrier and can bind nonsteroidal anti-inflammatory drugs (NSAIDs) with high efficiency and selectivity.
CAS Number
218269-34-2
Smiles
OC (CO[C@H]1[C@@]2 ([H]) [C@H] (O[C@@] (O[C@@]3 ([H]) [C@@H] ([C@H] ([C@] (O[C@]4 ([H]) [C@H] (O[C@@] (O[C@]5 ([H]) [C@H] (O[C@] ([C@@H] ([C@H]5O) O) ([H]) O[C@]6 ([H]) [C@H] (O[C@] ([C@@H] ([C@H]6O) O) ([H]) O[C@@]7 ([H]) [C@@H] ([C@H] ([C@@] (O[C@@H]7CO) ([H]) O[C@@]8 ([H]) [C@@H] ([C@H] ([C@@] (O[C@@H]8CO) ([H]) O2) O) OCC (O) =O) O) OCC (O) =O) COCC (O) =O) COCC (O) =O) ([H]) [C@@H] ([C@H]4O) O) COCC (O) =O) ([H]) O[C@@H]3CO) O) OCC (O) =O) ([H]) [C@@H]1O) CO) =O
Molecular Formula
C56H84O49
Molecular Weight
1541.24
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Carboxymethyl beta-cyclodextrin
CAS Number218269-34-2
PubChem CID131637431
IUPAC Name2-[[(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,38,40,42-tetrakis(carboxymethoxy)-10,15-bis(carboxymethoxymethyl)-37,39,41,43,44,45,46,47,48,49-decahydroxy-20,25,30,35-tetrakis(hydroxymethyl)-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]methoxy]acetic acid
Molecular FormulaC56H84O49
Molecular Weight1541.2
XLogP-14.1
Topological Polar Surface Area738
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count49
Rotatable Bond Count28
Heavy Atom Count105
Formal Charge0
Complexity2810
SMILES
C([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]3OCC(=O)O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4OCC(=O)O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OCC(=O)O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)COCC(=O)O)COCC(=O)O)COCC(=O)O)CO)CO)CO)O)OCC(=O)O)O
InChI
InChI=1S/C56H84O49/c57-1-15-42-47(89-12-26(69)70)36(82)54(93-15)104-44-17(3-59)95-56(38(84)49(44)91-14-28(73)74)105-45-18(4-60)94-55(37(83)48(45)90-13-27(71)72)103-43-16(2-58)92-53(35(81)46(43)88-11-25(67)68)101-41-21(7-87-10-24(65)66)97-51(33(79)30(41)76)99-39-19(5-85-8-22(61)62)96-50(32(78)29(39)75)100-40-20(6-86-9-23(63)64)98-52(102-42)34(80)31(40)77/h15-21,29-60,75-84H,1-14H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t15-,16-,17-,18-,19-,20-,21-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1
InChIKey
CUJVBAPGYBSBHJ-YWBSARSQSA-N
Chemical Structure
2D Structure
2D structure of Carboxymethyl beta-cyclodextrin
CAS: 218269-34-2
CID: 131637431
Formula: C56H84O49
MW: 1541.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1541.2
XLogP3-14.1
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count49
Rotatable Bond Count28
Exact Mass1540.4081190
Monoisotopic Mass1540.4081190
Topological Polar Surface Area738 Ų
Heavy Atom Count105
Formal Charge0
Complexity2810
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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