chempirical

Carboxymethyl beta-cyclodextrin

C56H84O49CAS 218269-34-21541.24 g/mol

Open in Covalent MOL file
OOOOOOHOHOOOOHOHOOOOOHOHOOOOHHOOOOHOHOOOOHOHOOHOOOHOOOOHOHOHOHOHOOHOOH
AcetalAlcoholCarboxylic acidEther

Properties

Molecular formula
C56H84O49
Molar mass
1541.24 g/mol
Exact mass
1540.4081 Da
logP
-14.47Crippen estimate
Polar surface area
738.2 Ų
H-bond donors / acceptors
21 / 42
Rotatable bonds
28
Stereocentres
R, R, R, R, R, R, R, R, R, R, R, R, R, R, R, R, R, R, R, R, S, R, R, R, R, S, R, R, R, R, S, R, R, R, Rin SMILES atom order

Hazards

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

Identifiers

CAS number
218269-34-2
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]3OCC(=O)O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4OCC(=O)O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OCC(=O)O)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)COCC(=O)O)COCC(=O)O)COCC(=O)O)CO)CO)CO)O)OCC(=O)O)O
InChIKey
CUJVBAPGYBSBHJ-YWBSARSQSA-N
InChI
InChI=1S/C56H84O49/c57-1-15-42-47(89-12-26(69)70)36(82)54(93-15)104-44-17(3-59)95-56(38(84)49(44)91-14-28(73)74)105-45-18(4-60)94-55(37(83)48(45)90-13-27(71)72)103-43-16(2-58)92-53(35(81)46(43)88-11-25(67)68)101-41-21(7-87-10-24(65)66)97-51(33(79)30(41)76)99-39-19(5-85-8-22(61)62)96-50(32(78)29(39)75)100-40-20(6-86-9-23(63)64)98-52(102-42)34(80)31(40)77/h15-21,29-60,75-84H,1-14H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t15-,16-,17-,18-,19-,20-,21-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1

Weigh it out

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

Work with Carboxymethyl 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

α-Cyclodextrin10016-20-351 % similar Gamma-cyclodextrin17465-86-051 % similar β-Cyclodextrin7585-39-951 % similar 6-O-Alpha-D-glucosyl-beta-cyclodextrin92517-02-751 % similar Beta-cyclodextrin hydrate68168-23-048 % similar Glycogen9005-79-246 % similar β-Cyclodextrin-epichlorohydrin copolymer25655-42-946 % similar Sugammadex343306-71-845 % similar

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

Elsewhere

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