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Pharmaceutical impurity

Obeticholic Acid Impurity 3

Obeticholic Acid Impurity 3 is listed in the pharmaceutical impurity collection under CAS 1708092-13-0. Its represented structure has formula C26H44O4 and a calculated molecular weight of 420.63 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Obeticholic Acid Impurity 3
Common name
Obeticholic Acid Impurity 3
Chemical name
(4R)-4-[(3R,5S,6S,7S,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CAS
1708092-13-0
SMILES
CC[C@@H]1[C@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChI
InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17+,18-,19+,20+,21+,23+,24+,25-,26-/m1/s1
InChIKey
ZXERDUOLZKYMJM-QJBYOJSOSA-N
Associated API
Obeticholic Acid

Record ID: A5562985177d2

Computed properties

C26H44O4 Molecular formula
420.634 g/molMolecular weight
420.324 DaMonoisotopic exact mass
77.76 ŲTopological polar surface area
5.114 Calculated LogP (Wildman–Crippen)
117.8114 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
3 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 4 8 12 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 10 20 30 40 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 weight420.63473.83
Calculated LogP (Wildman–Crippen)5.11490.44
Topological polar surface area77.7656.23
Hydrogen-bond acceptors333.13
Hydrogen-bond donors381.39
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC26H44O4dimensionless
Molecular weight420.634g/mol
Monoisotopic exact mass420.324Da
Topological polar surface area77.76Ų
Calculated LogP (Wildman–Crippen)5.114dimensionless
Molar refractivity (Wildman–Crippen)117.8114cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors3count
Rotatable bonds (strict)5count
Heavy atoms30count
Heteroatoms4count
Rings4count
Aromatic rings0count
Aliphatic rings4count
Saturated rings4count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.9615fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters11count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area182.3837Ų
Valence electrons172count
Radical electrons0count
Bertz complexity648.9449index
Balaban J1.6144index

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 Obeticholic Acid Impurity 3

Qualification and safety assessment of Obeticholic Acid Impurity 3

Explore toxicological qualification of Obeticholic Acid Impurity 3 and ICH M7 mutagenic impurity assessment of Obeticholic Acid Impurity 3 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Obeticholic Acid Impurity 3 and acceptable intake and limit justification for Obeticholic Acid Impurity 3. 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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