chempirical

Hydroxyethyl beta-cyclodextrin

C56H98O42CAS 128446-32-21443.36 g/mol

Open in Covalent MOL file
OOOOOHOOHOOHOOOHOOHOOHOOOHOOOHOOOHOOHOOOOHOOHHOOHOHOHOHHOHOHOOH
AcetalAlcoholEther

Properties

Molecular formula
C56H98O42
Molar mass
1443.36 g/mol
Exact mass
1442.5533 Da
logP
-15.11Crippen estimate
Polar surface area
618.7 Ų
H-bond donors / acceptors
21 / 42
Rotatable bonds
28
Stereocentres
S, R, S, R, R, S, R, R, S, R, S, R, R, S, R, S, R, R, S, R, S, S, R, S, R, S, R, R, S, R, S, R, R, S, Rin SMILES atom order

Identifiers

CAS number
128446-32-2
SMILES
C(CO[C@H]1[C@@H]([C@H]2[C@H](O[C@@H]1O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)OCCO)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)OCCO)O[C@@H]5[C@H](O[C@@H]([C@H]([C@@H]5O)OCCO)O[C@@H]6[C@@H](O[C@@H]([C@H]([C@@H]6O)OCCO)O[C@@H]7[C@H](O[C@@H]([C@H]([C@@H]7O)OCCO)O[C@@H]8[C@H](O[C@H](O2)[C@H]([C@@H]8O)OCCO)CO)CO)CO)CO)CO)CO)CO)O)O
InChIKey
PCWPQSDFNIFUPO-KCVBUHIQSA-N
InChI
InChI=1S/C56H98O42/c57-1-8-78-43-29(71)36-22(15-64)85-50(43)92-37-23(16-65)86-52(44(30(37)72)79-9-2-58)94-39-25(18-67)88-54(46(32(39)74)81-11-4-60)96-41-27(20-69)90-56(48(34(41)76)83-13-6-62)98-42-28(21-70)91-55(49(35(42)77)84-14-7-63)97-40-26(19-68)89-53(47(33(40)75)82-12-5-61)95-38-24(17-66)87-51(93-36)45(31(38)73)80-10-3-59/h22-77H,1-21H2/t22-,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+,49+,50-,51-,52-,53-,54-,55-,56-/m1/s1

Weigh it out

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

Names and synonyms

1 names
  • Beta-Cyclodextrin, 2-hydroxyethyl ethers

Work with Hydroxyethyl 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

γ-Cyclodextrin17465-86-065 % similar β-Cyclodextrin7585-39-965 % similar α-D-Lactose14641-93-151 % similar β-Lactose5965-66-251 % similar β-Cyclodextrin-epichlorohydrin copolymer25655-42-951 % similar Dodecyl β-D-maltoside69227-93-648 % similar Decyl β-D-maltopyranoside82494-09-548 % similar Lactose, monohydrate10039-26-648 % similar

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

Elsewhere

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