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Pharmaceutical impurity

Desogestrel Related Compound B (3- Hydroxy-desogestrel)

Desogestrel Related Compound B (3- Hydroxy-desogestrel) is listed in the pharmaceutical impurity collection. Its represented structure has formula C22H30O2 and a calculated molecular weight of 326.48 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Desogestrel Related Compound B (3- Hydroxy-desogestrel)
Common name
Desogestrel Related Compound B
Chemical name
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CAS
Not available
SMILES
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC
InChI
InChI=1S/C22H30O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,16-20,23-24H,3-4,6-11,13H2,1H3/t16?,17-,18-,19-,20+,21-,22-/m0/s1
InChIKey
ZMLDTNLDYRJTAZ-SITGORPYSA-N
Associated API
Desogestrel

Record ID: Af9b8d1e22b68

Computed properties

C22H30O2 Molecular formula
326.48 g/molMolecular weight
326.2246 DaMonoisotopic exact mass
40.46 ŲTopological polar surface area
3.8405 Calculated LogP (Wildman–Crippen)
96.0156 cm³/molMolar refractivity (Wildman–Crippen)
2 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. 1 potential atom stereocenters have unspecified configuration.

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 8 16 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 weight326.4852.04
Calculated LogP (Wildman–Crippen)3.840576.18
Topological polar surface area40.4622.14
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H30O2dimensionless
Molecular weight326.48g/mol
Monoisotopic exact mass326.2246Da
Topological polar surface area40.46Ų
Calculated LogP (Wildman–Crippen)3.8405dimensionless
Molar refractivity (Wildman–Crippen)96.0156cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)1count
Heavy atoms24count
Heteroatoms2count
Rings4count
Aromatic rings0count
Aliphatic rings4count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.7273fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters7count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area145.5882Ų
Valence electrons130count
Radical electrons0count
Bertz complexity626.3714index
Balaban J1.727index

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 Desogestrel Related Compound B (3- Hydroxy-desogestrel)

Qualification and safety assessment of Desogestrel Related Compound B (3- Hydroxy-desogestrel)

Explore toxicological qualification of Desogestrel Related Compound B (3- Hydroxy-desogestrel) and ICH M7 mutagenic impurity assessment of Desogestrel Related Compound B (3- Hydroxy-desogestrel) for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Desogestrel Related Compound B (3- Hydroxy-desogestrel) and acceptable intake and limit justification for Desogestrel Related Compound B (3- Hydroxy-desogestrel). 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.

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