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Substance Name: mCDS-3
RN: 139570-37-9
InChIKey: CDTJCVLGFBBRAU-UHFFFAOYSA-N

Molecular Formula

  • C56-H84-N-O36-S

Molecular Weight

  • 1379.3166
 
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Names and Synonyms

Results Name

  • mCDS-3

Synonyms

  • mCDS-3
  • Potassium 6-deoxy-6'-O-(mesitylenesulfonyl)-6-pyridinio-beta-cyclodextrin heptadecasulfate

Systematic Name

  • beta-Cyclodextrin, 6A-deoxy-6A-pyridinio-, 6G-(2,4,6-trimethylbenzenesulfonate)

Registry Numbers

CAS Registry Number

  • 139570-37-9

System Generated Number

  • 0139570379

Structure Descriptors

InChI

1S/C56H84NO36S/c1-18-9-19(2)49(20(3)10-18)94(77,78)79-17-27-48-34(69)41(76)56(86-27)92-47-26(16-62)85-55(40(75)33(47)68)91-46-25(15-61)84-54(39(74)32(46)67)90-45-24(14-60)83-53(38(73)31(45)66)89-44-23(13-59)82-52(37(72)30(44)65)88-43-22(12-58)81-51(36(71)29(43)64)87-42-21(11-57-7-5-4-6-8-57)80-50(93-48)35(70)28(42)63/h4-10,21-48,50-56,58-76H,11-17H2,1-3H3/q+1

InChIKey

CDTJCVLGFBBRAU-UHFFFAOYSA-N

Smiles

Cc1cc(c(c(c1)C)S(=O)(=O)OCC2C3C(C(C(O2)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(O3)C(C9O)O)C[n+]1ccccc1)CO)CO)CO)CO)CO)O)O)C