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Chemical structure of Octakis-(6-bromo-6-deoxy)-γ-cyclodextrin

GC69605

Octakis-(6-bromo-6-deoxy)-γ-cyclodextrin

Also known as (1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(bromomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

Octakis-(6-bromo-6-deoxy)-β-cyclodextrin is a β-cyclodextrin that has been fully brominated on the primary side and is commonly used as an intermediate in cyclodextrin modification

ChemicalCAS53784-84-2MW1800.3FormulaC48H72Br8O32
CAS number
53784-84-2
Molecular weight
1800.3
Formula
C48H72Br8O32
Solubility
DMSO ： 125 mg/mL (69·43 mM; Need ultrasonic)
InChIKey
ONWAJCGYJSVQSX-HSEONFRVSA-N
Catalogue number
GC69605
Brand
GLPBIO
Computed properties PubChem CID 10975384 · XLogP -5.6 · TPSA 471 Ų · H-bond donors 16
XLogP
-5.6
TPSA
471 Ų
H-bond donors
16
H-bond acceptors
32
Rotatable bonds
8
Heavy atoms
88

SMILES C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CBr)CBr)CBr)CBr)CBr)CBr)CBr)O)O)Br

Computed descriptors from PubChem (CID 10975384), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Documents
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