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Database / Pharmaceutical impurity

Pharmaceutical impurity

α-cyclodextrin

α-cyclodextrin is listed in the pharmaceutical impurity collection under CAS 10016-20-3. Its represented structure has formula C36H60O30 and a calculated molecular weight of 972.85 g/mol.

2D chemical structure

O H O O O H O H O H O H O O H O H O O H O H O O O H O H O H O H O O O H O O H O O H O H O O H O H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H ( R ) ( R ) ( S ) ( R ) ( R ) ( R ) ( S ) ( R ) ( R ) ( R ) ( S ) ( R ) ( R ) ( R ) ( S ) ( R ) ( R ) ( R ) ( S ) ( R ) ( R ) ( R ) ( S ) ( R ) ( R ) ( R ) ( R ) ( R ) ( R ) ( R )

Chemical identity

Catalog name
α-cyclodextrin
Common name
α-cyclodextrin
Chemical name
Not available
CAS
10016-20-3
SMILES
OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
InChI
InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,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-/m1/s1
InChIKey
HFHDHCJBZVLPGP-RWMJIURBSA-N

Record ID: Ad5f85a9be733

Computed properties

C36H60O30 Molecular formula
972.846 g/molMolecular weight
972.3169 DaMonoisotopic exact mass
474.9 ŲTopological polar surface area
-13.0548 Calculated LogP (Wildman–Crippen)
195.8004 cm³/molMolar refractivity (Wildman–Crippen)
30 countHydrogen-bond acceptors
18 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 20 40 60 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 15 30 45 60 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight972.84698.64
Calculated LogP (Wildman–Crippen)-13.05480.17
Topological polar surface area474.999.60
Hydrogen-bond acceptors3099.85
Hydrogen-bond donors1899.79
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC36H60O30dimensionless
Molecular weight972.846g/mol
Monoisotopic exact mass972.3169Da
Topological polar surface area474.9Ų
Calculated LogP (Wildman–Crippen)-13.0548dimensionless
Molar refractivity (Wildman–Crippen)195.8004cm³/mol
Hydrogen-bond acceptors30count
Hydrogen-bond donors18count
Rotatable bonds (strict)6count
Heavy atoms66count
Heteroatoms30count
Rings70count
Aromatic rings0count
Aliphatic rings70count
Saturated rings70count
Aromatic heterocycles0count
Aliphatic heterocycles70count
Saturated heterocycles70count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms1fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters30count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms12count
Labute approximate surface area372.1302Ų
Valence electrons384count
Radical electrons0count
Bertz complexity1,233.4857index
Balaban J1.1903index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for α-cyclodextrin

Qualification and safety assessment of α-cyclodextrin

Explore toxicological qualification of α-cyclodextrin and ICH M7 mutagenic impurity assessment of α-cyclodextrin for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for α-cyclodextrin and acceptable intake and limit justification for α-cyclodextrin. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for α-cyclodextrin

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