Cas no 156510-94-0 (iota-Cyclodextrin)

iota-Cyclodextrin structure
iota-Cyclodextrin structure
Product Name:iota-Cyclodextrin
CAS No:156510-94-0
MF:C84H140O70
MW:2269.96843624115
CID:6636428
PubChem ID:177973
Update Time:2024-01-13

iota-Cyclodextrin Chemical and Physical Properties

Names and Identifiers

    • iota-Cyclodextrin
    • 156510-94-0
    • E-Cyclodextrin
    • Inchi： 1S/C84H140O70/c85-1-15-57-29(99)43(113)71(127-15)142-58-16(2-86)129-73(45(115)31(58)101)144-60-18(4-88)131-75(47(117)33(60)103)146-62-20(6-90)133-77(49(119)35(62)105)148-64-22(8-92)135-79(51(121)37(64)107)150-66-24(10-94)137-81(53(123)39(66)109)152-68-26(12-96)139-83(55(125)41(68)111)154-70-28(14-98)140-84(56(126)42(70)112)153-69-27(13-97)138-82(54(124)40(69)110)151-67-25(11-95)136-80(52(122)38(67)108)149-65-23(9-93)134-78(50(120)36(65)106)147-63-21(7-91)132-76(48(118)34(63)104)145-61-19(5-89)130-74(46(116)32(61)102)143-59-17(3-87)128-72(141-57)44(114)30(59)100/h15-126H,1-14H2/t15-,16-,17-,18-,19-,20-,21-,22-,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-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1
    • InChI Key： MZYYMHBTALLPBX-WUGKIVSMSA-N
    • SMILES： C([C@H]1O[C@]2([H])O[C@@]3([H])[C@@H]([C@@H](O)[C@@]([H])(O[C@@]4([H])[C@@H]([C@@H](O)[C@@]([H])(O[C@@]5([H])[C@@H]([C@@H](O)[C@@]([H])(O[C@@]6([H])[C@@H]([C@@H](O)[C@@]([H])(O[C@@]7([H])[C@@H]([C@@H](O)[C@@]([H])(O[C@@]8([H])[C@@H]([C@@H](O)[C@@]([H])(O[C@]9([H])[C@@H](CO)O[C@@]([H])([C@@H]([C@H]9O)O)O[C@]9([H])[C@@H](CO)O[C@@]([H])([C@@H]([C@H]9O)O)O[C@]9([H])[C@@H](CO)O[C@@]([H])([C@@H]([C@H]9O)O)O[C@]9([H])[C@@H](CO)O[C@@]([H])([C@@H]([C@H]9O)O)O[C@]9([H])[C@@H](CO)O[C@@]([H])([C@@H]([C@H]9O)O)O[C@]9([H])[C@@H](CO)O[C@@]([H])([C@@H]([C@H]9O)O)O[C@]9([H])[C@@H](CO)O[C@@]([H])([C@@H]([C@H]9O)O)O[C@@]1([H])[C@@H]([C@H]2O)O)O[C@@H]8CO)O)O[C@@H]7CO)O)O[C@@H]6CO)O)O[C@@H]5CO)O)O[C@@H]4CO)O)O[C@@H]3CO)O)O

Computed Properties

  • Exact Mass: 2268.7395278g/mol
  • Monoisotopic Mass: 2268.7395278g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 42
  • Hydrogen Bond Acceptor Count: 70
  • Heavy Atom Count: 154
  • Rotatable Bond Count: 14
  • Complexity: 3210
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 70
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -30
  • Topological Polar Surface Area: 1110?2

Experimental Properties

  • Density: 1.624±0.06 g/cm3(Predicted)

iota-Cyclodextrin Production Method

Production Method 1

Reaction Conditions
1.1 Catalysts: Cyclodextrin glucanotransferase Solvents: Water ;  240 min, pH 5.5, 60 °C; 10 min, reflux
Reference
Effect of the reaction temperature on the transglycosylation reactions catalyzed by the cyclodextrin glucanotransferase from Bacillus macerans for the synthesis of large-ring cyclodextrins
Qi, Qingsheng; She, Xiaoyan; Endo, Tomohiro; Zimmermann, Wolfgang, Tetrahedron, 2004, 60(3), 799-806

iota-Cyclodextrin Raw materials

iota-Cyclodextrin Preparation Products

iota-Cyclodextrin Related Literature

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