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Pharmaceutical impurity

Fondaparinux sodium identification

Fondaparinux sodium identification is listed in the pharmaceutical impurity collection under CAS 114870-03-0. Its represented structure has formula C31H43N3Na10O49S8 and a calculated molecular weight of 1728.09 g/mol.

2D chemical structure

O O O S O O O - O O O O - O O O S O O O - O O O O - O O O S O O O - H O H O N H S O O O - H O H O O S O O O - N H S O O O - H O O S O O O - H O H N S O O O - N a + N a + N a + N a + N a + N a + N a + N a + N a + N a + ( S ) ( R ) ( S ) ( R ) ( R ) ( S ) ( R ) ( R ) ( R ) ( R ) ( S ) ( S ) ( R ) ( R ) ( S ) ( R ) ( R ) ( R ) ( R ) ( R ) ( R ) ( S ) ( R ) ( R ) ( R )

Chemical identity

Catalog name
Fondaparinux sodium identification
Common name
Fondaparinux sodium identification
Chemical name
decasodium;(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
CAS
114870-03-0
SMILES
CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)[O-])[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C31H53N3O49S8.10Na/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56;;;;;;;;;;/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;;;/q;10*+1/p-10/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-;;;;;;;;;;/m1........../s1
InChIKey
XEKSTYNIJLDDAZ-JASSWCPGSA-D
Associated API
fondaparinux

Record ID: A434c8e082ddd

Computed properties

C31H43N3Na10O49S8 Molecular formula
1,728.093 g/molMolecular weight
1,726.7708 DaMonoisotopic exact mass
833.78 ŲTopological polar surface area
-49.1203 Calculated LogP (Wildman–Crippen)
241.8115 cm³/molMolar refractivity (Wildman–Crippen)
49 countHydrogen-bond acceptors
9 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 11 disconnected components. Calculations retain all represented components.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 15 30 45 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N Na O S 0 15 30 45 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 weight1,728.09399.90
Calculated LogP (Wildman–Crippen)-49.12030.00
Topological polar surface area833.7899.93
Hydrogen-bond acceptors4999.97
Hydrogen-bond donors998.56
Rotatable bonds (strict)3099.56

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC31H43N3Na10O49S8dimensionless
Molecular weight1,728.093g/mol
Monoisotopic exact mass1,726.7708Da
Topological polar surface area833.78Ų
Calculated LogP (Wildman–Crippen)-49.1203dimensionless
Molar refractivity (Wildman–Crippen)241.8115cm³/mol
Hydrogen-bond acceptors49count
Hydrogen-bond donors9count
Rotatable bonds (strict)30count
Heavy atoms101count
Heteroatoms70count
Rings5count
Aromatic rings0count
Aliphatic rings5count
Saturated rings5count
Aromatic heterocycles0count
Aliphatic heterocycles5count
Saturated heterocycles5count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.9355fraction
Formal charge0e
Disconnected components11count
Isotopically specified atoms0count
Potential atom stereocenters25count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area793.3023Ų
Valence electrons534count
Radical electrons0count
Bertz complexity3,533.6022index
Balaban J-0index

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 Fondaparinux sodium identification

Qualification and safety assessment of Fondaparinux sodium identification

Explore toxicological qualification of Fondaparinux sodium identification and ICH M7 mutagenic impurity assessment of Fondaparinux sodium identification for evaluation of this impurity in its pharmaceutical context.

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

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