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Pharmaceutical impurity

Androst-5-ene-3beta,17beta-diol 17-Benzoate

Androst-5-ene-3beta,17beta-diol 17-Benzoate is listed in the pharmaceutical impurity collection under CAS 1175-12-8. Its represented structure has formula C26H34O3 and a calculated molecular weight of 394.56 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Androst-5-ene-3beta,17beta-diol 17-Benzoate
Common name
Not available
Chemical name
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CAS
1175-12-8
SMILES
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1
InChI
InChI=1S/C26H34O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-8,19-23,27H,9-16H2,1-2H3/t19-,20-,21-,22-,23-,25-,26-/m0/s1
InChIKey
BGSWILYBWIQYKQ-DRKCKIEBSA-N
Associated API
Matrix - API Family Testosterone

Record ID: A0f08d1fcbfba

Computed properties

C26H34O3 Molecular formula
394.555 g/molMolecular weight
394.2508 DaMonoisotopic exact mass
46.53 ŲTopological polar surface area
5.5357 Calculated LogP (Wildman–Crippen)
113.3553 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
1 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 8 16 24 32 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 weight394.55568.39
Calculated LogP (Wildman–Crippen)5.535792.73
Topological polar surface area46.5328.31
Hydrogen-bond acceptors333.13
Hydrogen-bond donors138.08
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC26H34O3dimensionless
Molecular weight394.555g/mol
Monoisotopic exact mass394.2508Da
Topological polar surface area46.53Ų
Calculated LogP (Wildman–Crippen)5.5357dimensionless
Molar refractivity (Wildman–Crippen)113.3553cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors1count
Rotatable bonds (strict)2count
Heavy atoms29count
Heteroatoms3count
Rings5count
Aromatic rings1count
Aliphatic rings4count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.6538fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters7count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area174.0866Ų
Valence electrons156count
Radical electrons0count
Bertz complexity814.5022index
Balaban J1.364index

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 Androst-5-ene-3beta,17beta-diol 17-Benzoate

Qualification and safety assessment of Androst-5-ene-3beta,17beta-diol 17-Benzoate

Explore toxicological qualification of Androst-5-ene-3beta,17beta-diol 17-Benzoate and ICH M7 mutagenic impurity assessment of Androst-5-ene-3beta,17beta-diol 17-Benzoate for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Androst-5-ene-3beta,17beta-diol 17-Benzoate and acceptable intake and limit justification for Androst-5-ene-3beta,17beta-diol 17-Benzoate. 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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