Heptakis-6-iodo-6-deoxy-beta-cyclodextrin

C42H63I7O28CAS 30754-23-51904.27 g/mol

Open in Covalent MOL file
OOOHOHOOOHOHOOOHOHOOOOHHOOOOHHOOOOOHOHIIIIIIOHOHI
AcetalAlcoholAlkyl halideEther

Properties

Molecular formula
C42H63I7O28
Molar mass
1904.27 g/mol
Exact mass
1903.6819 Da
logP
-5.13Crippen estimate
Polar surface area
412.4 Ų
H-bond donors / acceptors
14 / 28
Rotatable bonds
7
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, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
30754-23-5
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](O2)[C@@H]([C@H]8O)O)CI)CI)CI)CI)CI)CI)O)O)I
InChIKey
YODKQJPYQJRHEQ-FOUAGVGXSA-N
InChI
InChI=1S/C42H63I7O28/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/h8-42,50-63H,1-7H2/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-/m1/s1

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

Work with Heptakis-6-iodo-6-deoxy-beta-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

Octakis-6-iodo-6-deoxy-gamma-cyclodextrin168296-33-1100 % similar α-Cyclodextrin10016-20-361 % similar Gamma-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 Beta-cyclodextrin hydrate68168-23-055 % similar 6-Monodeoxy-6-monoamino-beta-cyclodextrine29390-67-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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