Cas no 121369-51-5 (beta-Cyclodextrin, tetradecakis(hydrogen sulfate))

beta-Cyclodextrin, tetradecakis(hydrogen sulfate) structure
121369-51-5 structure
Product Name:beta-Cyclodextrin, tetradecakis(hydrogen sulfate)
CAS No:121369-51-5
MF:C42H70O77S14
MW:2255.86900472641
CID:160969
PubChem ID:3036909
Update Time:2025-04-19

beta-Cyclodextrin, tetradecakis(hydrogen sulfate) Chemical and Physical Properties

Names and Identifiers

    • beta-Cyclodextrin, tetradecakis(hydrogen sulfate)
    • beta-cyclodextrin tetradecasulfate
    • (1R,3R,5R,6S,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-48-hydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-[(sulfooxy)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~]nonatetracontane-36
    • CTDS
    • 121369-51-5
    • Inchi： 1S/C42H70O77S14/c43-1-8-17-24(108-122(56,57)58)31(115-129(77,78)79)38(94-8)103-19-10(3-45)96-40(33(117-131(83,84)85)26(19)110-124(62,63)64)105-21-12(5-47)98-42(35(119-133(89,90)91)28(21)112-126(68,69)70)106-22-13(6-48)97-41(34(118-132(86,87)88)29(22)113-127(71,72)73)104-20-11(4-46)95-39(32(116-130(80,81)82)27(20)111-125(65,66)67)102-18-9(2-44)93-37(30(114-128(74,75)76)25(18)109-123(59,60)61)100-16-14(7-92-120(50,51)52)99-36(101-17)23(15(16)49)107-121(53,54)55/h8-49H,1-7H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)/t8-,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-,37-,38-,39-,40-,41-,42-/m1/s1
    • InChI Key： AMHIJMKZPBMCKI-PKLGAXGESA-N
    • SMILES： S(=O)(=O)(O)O[C@@H]1[C@H]([C@@H]2O[C@H](CO)[C@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)O)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O2)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

Computed Properties

  • Exact Mass: 2253.7648
  • Monoisotopic Mass: 2253.765
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 21
  • Hydrogen Bond Acceptor Count: 77
  • Heavy Atom Count: 133
  • Rotatable Bond Count: 35
  • Complexity: 5650
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 35
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -20.4
  • Topological Polar Surface Area: 1280?2

Experimental Properties

  • Density: 2.39
  • Boiling Point: °Cat760mmHg
  • Flash Point: °C
  • Refractive Index: 1.752
  • PSA: 1161.23

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