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Pharmaceutical impurity

Obeticholic Acid Intermediate G

Obeticholic Acid Intermediate G is listed in the pharmaceutical impurity collection under CAS 915038-26-5. Its represented structure has formula C26H42O4 and a calculated molecular weight of 418.62 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Obeticholic Acid Intermediate G
Common name
Obeticholic Acid Intermediate G
Chemical name
(4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CAS
915038-26-5
SMILES
CC[C@H]1C(=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/C26H42O4/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/h15-21,23,27H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,25-,26-/m1/s1
InChIKey
LHSZAKRHUYJKIU-CNFLPKCYSA-N

Record ID: A679089af5808

Computed properties

C26H42O4 Molecular formula
418.618 g/molMolecular weight
418.3083 DaMonoisotopic exact mass
74.6 ŲTopological polar surface area
5.3222 Calculated LogP (Wildman–Crippen)
116.8116 cm³/molMolar refractivity (Wildman–Crippen)
3 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.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 3 6 9 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 weight418.61873.46
Calculated LogP (Wildman–Crippen)5.322291.64
Topological polar surface area74.653.59
Hydrogen-bond acceptors333.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC26H42O4dimensionless
Molecular weight418.618g/mol
Monoisotopic exact mass418.3083Da
Topological polar surface area74.6Ų
Calculated LogP (Wildman–Crippen)5.3222dimensionless
Molar refractivity (Wildman–Crippen)116.8116cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors2count
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 atoms0.9231fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters10count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area181.751Ų
Valence electrons170count
Radical electrons0count
Bertz complexity688.5211index
Balaban J1.6233index

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 Intermediate G

Qualification and safety assessment of Obeticholic Acid Intermediate G

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

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