chempirical

6A,6B,6C,6D,6E,6F,6G,6H-Octabromo-6A,6B,6C,6D,6E,6F,6G,6H-octadeoxy-γ-cyclodextrin

C48H72Br8O32CAS 53784-84-21800.30 g/mol

Open in Covalent MOL file
HOHOOHOOHOHOOHOOHOHOHOHOOOHOHOOHHOOOHOHOBrOOBrOBrOBrOBrOBrOBrOBr
AcetalAlcoholAlkyl halideEther

Properties

Molecular formula
C48H72Br8O32
Molar mass
1800.30 g/mol
Exact mass
1791.7474 Da
logP
-6.19Crippen estimate
Polar surface area
471.4 Ų
H-bond donors / acceptors
16 / 32
Rotatable bonds
8
Stereocentres
R, R, S, S, R, R, S, S, R, R, S, S, R, R, S, S, R, R, S, S, R, R, S, S, R, R, S, S, R, R, S, S, S, S, S, S, S, S, S, Sin SMILES atom order

Identifiers

CAS number
53784-84-2
SMILES
O[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CBr)O2)O[C@@H]9CBr)O[C@@H]8CBr)O[C@@H]7CBr)O[C@@H]6CBr)O[C@@H]5CBr)O[C@@H]4CBr)O[C@@H]3CBr
InChIKey
ONWAJCGYJSVQSX-HSEONFRVSA-N
InChI
InChI=1S/C48H72Br8O32/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-48,57-72H,1-8H2/t9-,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-,43-,44-,45-,46-,47-,48-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • γ-Cyclodextrin, 6A,6B,6C,6D,6E,6F,6G,6H-octabromo-6A,6B,6C,6D,6E,6F,6G,6H-octadeoxy-
  • 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, γ-cyclodextrin deriv.
  • 6-Bromo-6-deoxy-γ-cyclodextrin
  • Octakis-(6-bromo-6-deoxy)-γ-cyclodextrin
  • 6-Per-deoxy-6-per-bromo-γ-cyclodextrin

Work with 6A,6B,6C,6D,6E,6F,6G,6H-Octabromo-6A,6B,6C,6D,6E,6F,6G,6H-octadeoxy-γ-cyclodextrin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

γ-Cyclodextrin17465-86-061 % similar β-Cyclodextrin7585-39-961 % similar α-D-Lactose14641-93-147 % similar β-Lactose5965-66-247 % similar Lactose, monohydrate10039-26-644 % similar β-Cyclodextrin-epichlorohydrin copolymer25655-42-944 % similar α-Lactose monohydrate5989-81-144 % similar Sugammadex343306-71-843 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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