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DM-β-CD

CAT: 0931-TSH-00009-01Size: 10 gDry Ice: NoHazardous: No
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CAT#:0931-TSH-00009-01Size:10 g
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CAS Number
51166-71-3
Bioactivity
DM-β-CD (2,6-Di-O-methyl-β-cyclodextrin) is a cyclic molecule composed of seven glucose units, modified with two methyl groups at the 2 and 6 positions. It is commonly utilized as a solubilizer and carrier for poorly soluble drugs in pharmaceutical formulations. Additionally, its ability to form inclusion complexes with various guest molecules—such as aromatic compounds, pesticides, and heavy metals—makes it valuable in analytical chemistry, food science, and environmental remediation.
Smiles
COC[C@@H](O[C@@](O[C@]([C@@H]1O)([H])[C@H](O[C@@](O[C@]([C@@H]2O)([H])[C@H](O[C@@](O[C@]([C@@H]([C@H]3OC)O)([H])[C@H]4COC)([H])[C@@H]2OC)COC)([H])[C@@H]1OC)COC)([H])[C@@H]5OC)[C@](O[C@](O[C@@H]6COC)([H])[C@@H]([C@H]([C@]6([H])O[C@](O[C@@H]7COC)([H])[C@@H]([C@H]([C@]7([H])O[C@](O[C@@H]8COC)([H])[C@@H]([C@H]([C@]8([H])O[C@@]3([H])O4)O)OC)O)OC)O)OC)([H])[C@@H]5O
Molecular Formula
C56H98O35
Molecular Weight
1331.3563
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Di-O-methyl-beta-cyclodextrin

stimulant for Bordetella pertussis Phase I

CAS Number51166-71-3
PubChem CID10171019
IUPAC Name(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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]nonatetracontane-36,38,40,42,44,46,48-heptol
Molecular FormulaC56H98O35
Molecular Weight1331.4
XLogP-7.5
Topological Polar Surface Area400
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count35
Rotatable Bond Count21
Heavy Atom Count91
Formal Charge0
Complexity1690
SMILES
COC[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]3O)OC)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)OC)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)OC)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)OC)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)OC)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)OC)COC)COC)COC)COC)COC)COC)OC)O
InChI
InChI=1S/C56H98O35/c1-64-15-22-36-29(57)43(71-8)50(78-22)86-37-23(16-65-2)80-52(45(73-10)30(37)58)88-39-25(18-67-4)82-54(47(75-12)32(39)60)90-41-27(20-69-6)84-56(49(77-14)34(41)62)91-42-28(21-70-7)83-55(48(76-13)35(42)63)89-40-26(19-68-5)81-53(46(74-11)33(40)61)87-38-24(17-66-3)79-51(85-36)44(72-9)31(38)59/h22-63H,15-21H2,1-14H3/t22-,23-,24-,25-,26-,27-,28-,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
QGKBSGBYSPTPKJ-UZMKXNTCSA-N
Chemical Structure
2D Structure
2D structure of Di-O-methyl-beta-cyclodextrin
CAS: 51166-71-3
CID: 10171019
Formula: C56H98O35
MW: 1331.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1331.4
XLogP3-7.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count35
Rotatable Bond Count21
Exact Mass1330.5888648
Monoisotopic Mass1330.5888648
Topological Polar Surface Area400 Ų
Heavy Atom Count91
Formal Charge0
Complexity1690
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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