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Pharmaceutical impurity

Progesterone-D9

Progesterone-D9 is listed in the pharmaceutical impurity collection under CAS 15775-74-3. Its represented structure has formula C21H30O2 and a calculated molecular weight of 323.52 g/mol.

2D chemical structure

2 H 2 H 2 H 2 H O 2 H 2 H 2 H 2 H 2 H O H H H ( S ) ( S ) ( S ) ( S ) ( S ) ( R )

Chemical identity

Catalog name
Progesterone-D9
Common name
Progesterone-D9
Chemical name
(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CAS
15775-74-3
SMILES
[2H]C1=C2C([2H])([2H])C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4([2H])C(=O)C([2H])([2H])[2H])[C@@]2(C)CC([2H])([2H])C1=O
InChI
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1/i1D3,4D2,8D2,12D,17D
InChIKey
RJKFOVLPORLFTN-PQIPVKAESA-N

Record ID: Ab100ded686a6

Computed properties

C21H30O2 Molecular formula
323.5239 g/molMolecular weight
323.2811 DaMonoisotopic exact mass
34.14 ŲTopological polar surface area
4.7235 Calculated LogP (Wildman–Crippen)
90.881 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The structure contains 9 isotopically specified atoms.

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 weight323.523951.15
Calculated LogP (Wildman–Crippen)4.723587.17
Topological polar surface area34.1416.37
Hydrogen-bond acceptors215.92
Hydrogen-bond donors011.28
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC21H30O2dimensionless
Molecular weight323.5239g/mol
Monoisotopic exact mass323.2811Da
Topological polar surface area34.14Ų
Calculated LogP (Wildman–Crippen)4.7235dimensionless
Molar refractivity (Wildman–Crippen)90.881cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors0count
Rotatable bonds (strict)1count
Heavy atoms23count
Heteroatoms2count
Rings4count
Aromatic rings0count
Aliphatic rings4count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.8095fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms9count
Potential atom stereocenters6count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area152.2929Ų
Valence electrons126count
Radical electrons0count
Bertz complexity922.7213index
Balaban J1.8085index

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 Progesterone-D9

Qualification and safety assessment of Progesterone-D9

Explore toxicological qualification of Progesterone-D9 and ICH M7 mutagenic impurity assessment of Progesterone-D9 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Progesterone-D9 and acceptable intake and limit justification for Progesterone-D9. 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 Progesterone-D9

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