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Molecule

Fondaparinux

CAS: 114870-03-0 · C31H53N3Na10O49S8

2D Structure

3D Structure

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Basic Information

CAS Registry Number
114870-03-0
Molecular Formula
C31H53N3Na10O49S8
Molecular Mass
1738.17 g/mol

Identifiers

CAS Registry Number

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 Key

XNHJPDRIKNIMPQ-JASSWCPGSA-N

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);;;;;;;;;;/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

Names and Synonyms

  • Fondaparinux Synonym
  • α-D-Glucopyranoside, methyl O-2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl-(1→4)-O-β-D-glucopyranuronosyl-(1→4)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl-(1→4)-O-2-O-sulfo-α-L-idopyranuronosyl-(1→4)-2-deoxy-2-(sulfoamino)-, 6-(hydrogen sulfate), sodium salt (1:10) Synonym
  • α-D-Glucopyranoside, methyl O-2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl-(1→4)-O-β-D-glucopyranuronosyl-(1→4)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl-(1→4)-O-2-O-sulfo-α-L-idopyranuronosyl-(1→4)-2-deoxy-2-(sulfoamino)-, 6-(hydrogen sulfate), decasodium salt Synonym
  • IC 851589 Synonym
  • SR 90107A Synonym
  • Fondaparinux sodium Synonym
  • Arixtra Synonym
  • Xantidar Synonym
  • Fondaparin sodium Synonym
  • Org 31540 Synonym
  • IC 85158 Synonym
  • Fondaparinux Synonym
  • Fondaparin Synonym
  • Quixidar Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 1738.17 g/mol CAS Common Chemistry
1738.1730000000018 g/mol RDKit
1738.173 g/mol RDKit
1748.197 g/mol chempirical lib
Canonical SMILES [Na].O=C(O)C1OC(OC2C(OC(OC3C(O)C(OS(=O)(=O)O)C(OC3C(=O)O)OC4C(O)C(NS(=O)(=O)O)C(OC)OC4COS(=O)(=O)O)C(NS(=O)(=O)O)C2OS(=O)(=O)O)COS(=O)(=O)O)C(O)C(O)C1OC5OC(COS(=O)(=O)O)C(O)C(O)C5NS(=O)(=O)O CAS Common Chemistry
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);;;;;;;;;;/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 CAS Common Chemistry
InChI Key InChIKey=XNHJPDRIKNIMPQ-JASSWCPGSA-N CAS Common Chemistry
Name Fondaparinux CAS Common Chemistry
Heavy Atom Count 101 RDKit
Hydrogen Bond Acceptors 39 RDKit
Hydrogen Bond Donors 19 RDKit
Rotatable Bonds 30 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 805.4800000000005 Ų RDKit
805.48 Ų RDKit
LogP -17.558099999999996 RDKit
-17.5581 RDKit
Molar Refractivity 319.42030000000034 cm³/mol RDKit
Ring Count 5 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.9355 RDKit
0.94 chempirical lib
Exact Mass 1736.849025875999 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 1738.17 g/mol. Edit any field — others recompute live.

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