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Substance Name: Ta 903
RN: 91574-91-3
InChIKey: GXDHQWGMXDZDKO-KJRGZCAYSA-N

Note

  • Equimolar clathrate compound of TKG01 anhydride with beta-cyclodextrin; inhibits the decrease of PGE(2) & PGI(2) in the mucosa.

Molecular Formula

  • C42-H70-O35.C23-H27-N3-O4.Cl-H

Molecular Weight

  • 1580.92
 
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Names and Synonyms

Name of Substance

  • Benexate hydrochloride compd with beta-cyclodextrin (1:1)
  • Ta 903

Synonyms

  • 2-Benzyloxycarbonylphenyl trans-4-guanidinomethylcyclohexanecarboxylate-cyclodextrin
  • TA-903

Systematic Name

  • beta-Cyclodextrin, compd. with trans-phenylmethyl 2-(((4-(((aminoiminomethyl)amino)methyl)cyclohexyl)carbonyl)oxy)benzoate monohyrochloride

Registry Numbers

CAS Registry Number

  • 91574-91-3

System Generated Number

  • 0091574913

Molecular Formulas

Molecular Formula

  • C42-H70-O35.C23-H27-N3-O4.Cl-H

Molecular Formula Fragments

  • C23-H27-N3-O4
  • C42-H70-O35
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C42H70O35.C23H27N3O4.ClH/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51;24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17;/h8-63H,1-7H2;1-9,16,18H,10-15H2,(H4,24,25,26);1H/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-;16-,18-;/m1../s1

InChIKey

GXDHQWGMXDZDKO-KJRGZCAYSA-N

Smiles

C(c1c(OC([C@@H]2CC[C@@H](CNC(=N)N)CC2)=O)cccc1)(=O)OCc1ccccc1.Cl.O1[C@@H]([C@@H]2[C@@H]([C@H]([C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4CO)O2)O)[C@@H]([C@H]3O)O)CO)CO)O)O)O[C@@H]1CO)O)O)CO