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α-Cyclodextrin Sulfated Sodium Salt Hydrate

CAT: 1489-C3990-01Size: 250 mgDry Ice: NoHazardous: No
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CAS Number
699020-02-5

Chemical Information

alpha-Cyclodextrin, sulfated sodium salt hydrate
CAS Number699020-02-5
PubChem CID131712903
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;sulfuric acid
Molecular FormulaC36H62O34S
Molecular Weight1070.9
Topological Polar Surface Area558
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count34
Rotatable Bond Count6
Heavy Atom Count71
Formal Charge0
Complexity1330
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.OS(=O)(=O)O
InChI
InChI=1S/C36H60O30.H2O4S/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;1-5(2,3)4/h7-54H,1-6H2;(H2,1,2,3,4)/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
JAWAKTKIVWALOH-HAPKRNSXSA-N
Chemical Structure
2D Structure
2D structure of alpha-Cyclodextrin, sulfated sodium salt hydrate
CAS: 699020-02-5
CID: 131712903
Formula: C36H62O34S
MW: 1070.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1070.9
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count34
Rotatable Bond Count6
Exact Mass1070.2843202
Monoisotopic Mass1070.2843202
Topological Polar Surface Area558 Ų
Heavy Atom Count71
Formal Charge0
Complexity1330
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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