chempirical

Octakis-6-iodo-6-deoxy-gamma-cyclodextrin

C48H72I8O32CAS 168296-33-12176.31 g/mol

Open in Covalent MOL file
OOOHOOHOOHOHOOOOHHOOOOHHOOOOHOHOOOHOHOOOHOOHIIIIIIIOHHOI
AcetalAlcoholAlkyl halideEther

Properties

Molecular formula
C48H72I8O32
Molar mass
2176.31 g/mol
Exact mass
2175.6364 Da
logP
-5.86Crippen estimate
Polar surface area
471.4 Ų
H-bond donors / acceptors
16 / 32
Rotatable bonds
8
Stereocentres
S, S, R, R, S, S, S, S, R, R, S, S, S, R, R, S, S, S, R, R, S, S, S, R, R, S, S, S, R, R, S, S, S, R, R, S, S, S, R, Rin SMILES atom order

Identifiers

CAS number
168296-33-1
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)CI)CI)CI)CI)CI)CI)CI)O)O)I
InChIKey
IHISFVNFOGFWNA-HSEONFRVSA-N
InChI
InChI=1S/C48H72I8O32/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.

Work with Octakis-6-iodo-6-deoxy-gamma-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

Heptakis-6-iodo-6-deoxy-beta-cyclodextrin30754-23-5100 % similar α-Cyclodextrin10016-20-361 % similar γ-Cyclodextrin17465-86-061 % similar β-Cyclodextrin7585-39-961 % similar 6-Deoxy-6-thio-b-cyclodextrin160661-60-959 % similar 6A,6B,6C,6D,6E,6F,6G,6H-Octabromo-6A,6B,6C,6D,6E,6F,6G,6H-octadeoxy-γ-cyclodextrin53784-84-259 % similar 6-Monodeoxy-6-monoamino-beta-cyclodextrine29390-67-850 % similar α-D-Lactose14641-93-147 % similar

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

Elsewhere

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