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Substance Name: Heptakis(2,6-O-dimethyl)beta-cyclodextrin
RN: 51166-71-3
UNII: 5FJP73E35O
InChIKey: QGKBSGBYSPTPKJ-UZMKXNTCSA-N

Note

  • Stimulant for Bordetella pertussis Phase I.

Molecular Formula

  • C56-H98-O35

Molecular Weight

  • 1331.3552
 
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Names and Synonyms

Name of Substance

  • Heptakis(2,6-O-dimethyl)beta-cyclodextrin

Synonyms

  • Dimethyl-beta-cyclodextrin
  • Heptakis-2,6-di-O-methyl-beta-cyclodextrin
  • UNII-5FJP73E35O

Systematic Names

  • beta-Cyclodextrin, 2(sup A),2(sup B),2(sup C),2(sup D),2(sup E),2(sup F),2(sup G),6(sup A),6(sup B),6(sup C),6(sup D),6(sup E),6(sup F),6(sup G)-tetradeca-O-methyl-
  • beta-Cyclodextrin, 2A,2B,2C,2D,2E,2F,2G,6A,6B,6C,6D,6E,6F,6G-tetradeca-O-methyl-

Registry Numbers

CAS Registry Number

  • 51166-71-3

FDA UNII

  • 5FJP73E35O

System Generated Number

  • 0051166713

Structure Descriptors

InChI

1S/C56H98O35/c1-64-15-22-36-29(57)43(71-8)50(78-22)86-37-23(16-65-2)80-52(45(73-10)30(37)58)88-39-25(18-67-4)82-54(47(75-12)32(39)60)90-41-27(20-69-6)84-56(49(77-14)34(41)62)91-42-28(21-70-7)83-55(48(76-13)35(42)63)89-40-26(19-68-5)81-53(46(74-11)33(40)61)87-38-24(17-66-3)79-51(85-36)44(72-9)31(38)59/h22-63H,15-21H2,1-14H3/t22-,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-/m1/s1

InChIKey

QGKBSGBYSPTPKJ-UZMKXNTCSA-N

Smiles

COC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COC)O[C@H](O[C@@H]4[C@@H](COC)O[C@H](O[C@@H]5[C@@H](COC)O[C@H](O[C@@H]6[C@@H](COC)O[C@H](O[C@@H]7[C@@H](COC)O[C@H](O[C@@H]8[C@@H](COC)O[C@H](O[C@H]1[C@H](O)[C@H]2OC)[C@H](OC)[C@H]8O)[C@H](OC)[C@H]7O)[C@H](OC)[C@H]6O)[C@H](OC)[C@H]5O)[C@H](OC)[C@H]4O)[C@H](OC)[C@H]3O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intravenous > 150mg/kg (150mg/kg)   Journal of Inclusion Phenomena. Vol. 1, Pg. 135, 1983.
mouse LD oral > 3gm/kg (3000mg/kg)   Journal of Inclusion Phenomena. Vol. 1, Pg. 135, 1983.
rat LD50 intravenous 220mg/kg (220mg/kg)   Journal of Inclusion Phenomena. Vol. 1, Pg. 135, 1983.
rat LD50 subcutaneous 350mg/kg (350mg/kg)   Journal of Inclusion Phenomena. Vol. 1, Pg. 135, 1983.