Beta-cyclodextrin hydrate

C42H72O36CAS 68168-23-01153.00 g/mol

Open in Covalent MOL file
OOOHOHOOOHOHOOOHOHOOOOHHOOOOHHOOOOOHOHHOHOHOOHOHOHOHOHOHH2O
AcetalAlcoholEther

Properties

Molecular formula
C42H72O36
Molar mass
1153.00 g/mol
Exact mass
1152.3803 Da
logP
-16.06Crippen estimate
Polar surface area
585.6 Ų
H-bond donors / acceptors
21 / 35
Rotatable bonds
7
Stereocentres
R, S, R, R, R, S, R, R, R, R, S, R, R, R, R, S, R, R, R, R, S, R, R, R, R, S, R, R, R, R, S, R, R, R, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
68168-23-0
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)CO)CO)CO)CO)CO)CO)O)O)O.O
InChIKey
JNSAKCOAFBFODP-ZQOBQRRWSA-N
InChI
InChI=1S/C42H70O35.H2O/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;/h8-63H,1-7H2;1H2/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

Weigh it out

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

Work with Beta-cyclodextrin hydrate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

β-Cyclodextrin7585-39-9Anhydrous

Similar compounds

α-Cyclodextrin10016-20-388 % similar Gamma-cyclodextrin17465-86-088 % similar Lactose, monohydrate10039-26-676 % similar Alpha-Lactose monohydrate5989-81-176 % similar 6-Monodeoxy-6-monoamino-beta-cyclodextrine29390-67-871 % similar α-D-Glucopyranosyl α-D-glucopyranoside dihydrate6138-23-469 % similar α-D-Lactose14641-93-167 % similar β-Lactose5965-66-267 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Maltoheptaose34620-78-5 Fructoheptasaccharide62512-20-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook