chempirical

6-Deoxy-6-thio-b-cyclodextrin

C42H70O28S7CAS 160661-60-91247.41 g/mol

Open in Covalent MOL file
OOOHOOHOOHOHOOOHOHOOOOHHOOOOHOHOOOOHOHHSHSHSSHSHSHOHOHSH
AcetalAlcoholEtherThiol

Properties

Molecular formula
C42H70O28S7
Molar mass
1247.41 g/mol
Exact mass
1246.2099 Da
logP
-8.67Crippen estimate
Polar surface area
412.4 Ų
H-bond donors / acceptors
21 / 35
Rotatable bonds
7

Identifiers

CAS number
160661-60-9
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
InChIKey
MAQZFSOYQPJIOQ-UHFFFAOYSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Heptakis-(6-mercapto-6-deoxy)-beta-cyclodextrin

Work with 6-Deoxy-6-thio-b-cyclodextrin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

α-Cyclodextrin10016-20-361 % similar γ-Cyclodextrin17465-86-061 % similar β-Cyclodextrin7585-39-961 % similar Octakis-6-iodo-6-deoxy-gamma-cyclodextrin168296-33-159 % similar 6A,6B,6C,6D,6E,6F,6G,6H-Octabromo-6A,6B,6C,6D,6E,6F,6G,6H-octadeoxy-γ-cyclodextrin53784-84-259 % similar α-D-Lactose14641-93-147 % similar β-Lactose5965-66-247 % similar Sugammadex343306-71-846 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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