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Pharmaceutical impurity

Glycodeoxycholic Acid

Glycodeoxycholic Acid is listed in the pharmaceutical impurity collection under CAS 360-65-6. Its represented structure has formula C26H43NO5 and a calculated molecular weight of 449.63 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Glycodeoxycholic Acid
Common name
Glycodeoxycholic Acid
Chemical name
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]amino]acetic acid
CAS
360-65-6
SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChI
InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
InChIKey
WVULKSPCQVQLCU-BUXLTGKBSA-N
Associated API
Matrix - API Family Glycocholic Acid

Record ID: A65ed4d8acca9

Computed properties

C26H43NO5 Molecular formula
449.632 g/molMolecular weight
449.3141 DaMonoisotopic exact mass
106.86 ŲTopological polar surface area
3.5941 Calculated LogP (Wildman–Crippen)
121.6571 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
4 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 N 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 weight449.63278.70
Calculated LogP (Wildman–Crippen)3.594172.30
Topological polar surface area106.8675.66
Hydrogen-bond acceptors450.68
Hydrogen-bond donors489.70
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC26H43NO5dimensionless
Molecular weight449.632g/mol
Monoisotopic exact mass449.3141Da
Topological polar surface area106.86Ų
Calculated LogP (Wildman–Crippen)3.5941dimensionless
Molar refractivity (Wildman–Crippen)121.6571cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors4count
Rotatable bonds (strict)6count
Heavy atoms32count
Heteroatoms6count
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 area192.0951Ų
Valence electrons182count
Radical electrons0count
Bertz complexity727.0058index
Balaban J1.4475index

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 Glycodeoxycholic Acid

Qualification and safety assessment of Glycodeoxycholic Acid

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

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

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