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Heptakis- (6-mercapto-6-deoxy) -β-cyclodextrin

CAT: 1489-H7190-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1489-H7190-01Size:100 mg
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CAS Number
160661-60-9

Chemical Information

6-Deoxy-6-thio-b-cyclodextrin
CAS Number160661-60-9
PubChem CID72995956
IUPAC Name5,10,15,20,25,30,35-heptakis(sulfanylmethyl)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
Molecular FormulaC42H70O28S7
Molecular Weight1247.5
XLogP-8.2
Topological Polar Surface Area419
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count35
Rotatable Bond Count7
Heavy Atom Count77
Formal Charge0
Complexity1510
SMILES
C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CS)CS)CS)CS)CS)CS)O)O)S
InChI
InChI=1S/C42H70O28S7/c43-15-22(50)36-57-8(1-71)29(15)64-37-23(51)16(44)31(10(3-73)58-37)66-39-25(53)18(46)33(12(5-75)60-39)68-41-27(55)20(48)35(14(7-77)62-41)70-42-28(56)21(49)34(13(6-76)63-42)69-40-26(54)19(47)32(11(4-74)61-40)67-38-24(52)17(45)30(65-36)9(2-72)59-38/h8-56,71-77H,1-7H2
InChIKey
MAQZFSOYQPJIOQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Deoxy-6-thio-b-cyclodextrin
CAS: 160661-60-9
CID: 72995956
Formula: C42H70O28S7
MW: 1247.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1247.5
XLogP3-8.2
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count35
Rotatable Bond Count7
Exact Mass1246.2098598
Monoisotopic Mass1246.2098598
Topological Polar Surface Area419 Ų
Heavy Atom Count77
Formal Charge0
Complexity1510
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count35
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TRC-S809630-1MG6-Deoxy-6-thio-heptakis(6-deoxy-6-(2-carboxyethyl)thio)-gamma-cyclodextrin
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