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Pharmaceutical impurity

11-Keto Loteprednol Etabonate

11-Keto Loteprednol Etabonate is listed in the pharmaceutical impurity collection under CAS 207670-54-0. Its represented structure has formula C24H29ClO7 and a calculated molecular weight of 464.94 g/mol.

2D chemical structure

O O O O O C l O O H H H ( R ) ( S ) ( S ) ( R ) ( S ) ( S )

Chemical identity

Catalog name
11-Keto Loteprednol Etabonate
Common name
11-Keto Loteprednol Etabonate
Chemical name
Not available
CAS
207670-54-0
SMILES
CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChI
InChI=1S/C24H29ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-17,19H,4-6,8,10,12-13H2,1-3H3/t16-,17-,19+,22-,23-,24-/m0/s1
InChIKey
UJMSHOQZQCLVEP-VXFAOLFMSA-N
Associated API
Loteprednol

Record ID: Ae2d793ff501c

Computed properties

C24H29ClO7 Molecular formula
464.942 g/molMolecular weight
464.1602 DaMonoisotopic exact mass
95.97 ŲTopological polar surface area
4.1247 Calculated LogP (Wildman–Crippen)
114.656 cm³/molMolar refractivity (Wildman–Crippen)
7 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.

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 Cl 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 weight464.94281.03
Calculated LogP (Wildman–Crippen)4.124779.97
Topological polar surface area95.9769.79
Hydrogen-bond acceptors783.12
Hydrogen-bond donors011.28
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC24H29ClO7dimensionless
Molecular weight464.942g/mol
Monoisotopic exact mass464.1602Da
Topological polar surface area95.97Ų
Calculated LogP (Wildman–Crippen)4.1247dimensionless
Molar refractivity (Wildman–Crippen)114.656cm³/mol
Hydrogen-bond acceptors7count
Hydrogen-bond donors0count
Rotatable bonds (strict)4count
Heavy atoms32count
Heteroatoms8count
Rings4count
Aromatic rings0count
Aliphatic rings4count
Saturated rings3count
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 stereocenters6count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area192.0204Ų
Valence electrons174count
Radical electrons0count
Bertz complexity923.3085index
Balaban J1.7412index

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 11-Keto Loteprednol Etabonate

Qualification and safety assessment of 11-Keto Loteprednol Etabonate

Explore toxicological qualification of 11-Keto Loteprednol Etabonate and ICH M7 mutagenic impurity assessment of 11-Keto Loteprednol Etabonate for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 11-Keto Loteprednol Etabonate and acceptable intake and limit justification for 11-Keto Loteprednol Etabonate. 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 11-Keto Loteprednol Etabonate

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