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Substance Name: 6-Deoxy-6-cyclo(histidyl-leucyl)cyclodextrin
RN: 144363-91-7
InChIKey: AJXATXIKBJGTTG-UHFFFAOYSA-N

Molecular Formula

  • C54-H86-N4-O36.29/4H2-O

Molecular Weight

  • 5991.4908
 
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Names and Synonyms

Name of Substance

  • 6-Deoxy-6-cyclo(histidyl-leucyl)cyclodextrin

Synonyms

  • 6-Deoxy-6-cyclo(L-his-L-leu)-beta-cyclodextrin, hydrate (4:29)
  • Chl-betacd

Systematic Name

  • beta-Cyclodextrin, 6A-deoxy-6A-(4-((hexahydro-5-(2-methylpropyl)-3,6-dioxo-2-pyrimidinyl)methyl)-1H-imidazol-1-yl)-, hydrate (4:29)

Registry Numbers

CAS Registry Number

  • 144363-91-7

System Generated Number

  • 0144363917

Molecular Formulas

Molecular Formula

  • C54-H86-N4-O36.29/4H2-O

Molecular Formula Fragments

  • C54-H86-N4-O36
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/4C54H86N4O36.29H2O/c4*1-14(2)3-16-46(79)57-17(47(80)56-16)4-15-5-58(13-55-15)6-18-39-25(65)32(72)48(81-18)89-40-19(7-59)83-50(34(74)27(40)67)91-42-21(9-61)85-52(36(76)29(42)69)93-44-23(11-63)87-54(38(78)31(44)71)94-45-24(12-64)86-53(37(77)30(45)70)92-43-22(10-62)84-51(35(75)28(43)68)90-41-20(8-60)82-49(88-39)33(73)26(41)66;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4*5,13-14,16-45,48-54,59-78H,3-4,6-12H2,1-2H3,(H,56,80)(H,57,79);29*1H2

InChIKey

AJXATXIKBJGTTG-UHFFFAOYSA-N

Smiles

CC(C)CC1C(=O)NC(C(=O)N1)Cc2cn(cn2)CC3C4C(C(C(O3)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(C(C9O)O)OC1C(OC(O4)C(C1O)O)CO)CO)CO)CO)CO)CO)O)O.CC(C)CC1C(=O)NC(C(=O)N1)Cc2cn(cn2)CC3C4C(C(C(O3)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(C(C9O)O)OC1C(OC(O4)C(C1O)O)CO)CO)CO)CO)CO)CO)O)O.CC(C)CC1C(=O)NC(C(=O)N1)Cc2cn(cn2)CC3C4C(C(C(O3)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(C(C9O)O)OC1C(OC(O4)C(C1O)O)CO)CO)CO)CO)CO)CO)O)O.CC(C)CC1C(=O)NC(C(=O)N1)Cc2cn(cn2)CC3C4C(C(C(O3)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(C(C9O)O)OC1C(OC(O4)C(C1O)O)CO)CO)CO)CO)CO)CO)O)O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O