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Alpha-Cyclodextrin Hydrate

CAT: 0127-OR1015494-01Size: 25 gDry Ice: NoHazardous: No
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CAS Number
51211-51-9
Purity
98%
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O.OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[C@H]1[C@H](O)[C@H]2O

Chemical Information

alpha-Cyclodextrin hydrate
CAS Number51211-51-9
PubChem CID60161466
IUPAC Name(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol;hydrate
Molecular FormulaC36H62O31
Molecular Weight990.9
Topological Polar Surface Area476
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count31
Rotatable Bond Count6
Heavy Atom Count67
Formal Charge0
Complexity1250
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]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)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](O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)O)O.O
InChI
InChI=1S/C36H60O30.H2O/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44;/h7-54H,1-6H2;1H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-;/m1./s1
InChIKey
UQIQLAUJPPOBJR-HAPKRNSXSA-N
Chemical Structure
2D Structure
2D structure of alpha-Cyclodextrin hydrate
CAS: 51211-51-9
CID: 60161466
Formula: C36H62O31
MW: 990.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight990.9
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count31
Rotatable Bond Count6
Exact Mass990.32750517
Monoisotopic Mass990.32750517
Topological Polar Surface Area476 Ų
Heavy Atom Count67
Formal Charge0
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count30
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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