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Database / Pharmaceutical impurity

Pharmaceutical impurity

6Beta-Hydroxy-gestodene

6Beta-Hydroxy-gestodene is listed in the pharmaceutical impurity collection. Its represented structure has formula C21H26O3 and a calculated molecular weight of 326.44 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
6Beta-Hydroxy-gestodene
Common name
6Beta-Hydroxy-gestodene
Chemical name
Not available
CAS
Not available
SMILES
C#C[C@]1(O)C=C[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChI
InChI=1S/C21H26O3/c1-3-20-9-7-15-14-6-5-13(22)11-17(14)19(23)12-16(15)18(20)8-10-21(20,24)4-2/h2,8,10-11,14-16,18-19,23-24H,3,5-7,9,12H2,1H3/t14-,15-,16-,18+,19-,20+,21+/m1/s1
InChIKey
JCWGEBKVGXGDSI-JUYLZWBTSA-N

Record ID: Ac008e2229a89

Computed properties

C21H26O3 Molecular formula
326.436 g/molMolecular weight
326.1882 DaMonoisotopic exact mass
57.53 ŲTopological polar surface area
2.6294 Calculated LogP (Wildman–Crippen)
91.7886 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
2 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 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 6 12 18 24 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 weight326.43651.99
Calculated LogP (Wildman–Crippen)2.629454.68
Topological polar surface area57.5338.00
Hydrogen-bond acceptors333.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC21H26O3dimensionless
Molecular weight326.436g/mol
Monoisotopic exact mass326.1882Da
Topological polar surface area57.53Ų
Calculated LogP (Wildman–Crippen)2.6294dimensionless
Molar refractivity (Wildman–Crippen)91.7886cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors2count
Rotatable bonds (strict)1count
Heavy atoms24count
Heteroatoms3count
Rings4count
Aromatic rings0count
Aliphatic rings4count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.6667fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters7count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area143.3848Ų
Valence electrons128count
Radical electrons0count
Bertz complexity669.0616index
Balaban J1.7195index

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 6Beta-Hydroxy-gestodene

Qualification and safety assessment of 6Beta-Hydroxy-gestodene

Explore toxicological qualification of 6Beta-Hydroxy-gestodene and ICH M7 mutagenic impurity assessment of 6Beta-Hydroxy-gestodene for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 6Beta-Hydroxy-gestodene and acceptable intake and limit justification for 6Beta-Hydroxy-gestodene. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

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 6Beta-Hydroxy-gestodene

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