Back to Search
Fondaparinux
CAS: 114870-03-0 | C31H53N3Na10O49S8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
114870-03-0
Molecular Formula:
C31H53N3Na10O49S8
Molecular Mass:
1738.17 g/mol
Names and Synonyms:
Fondaparinux
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)
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
IC 851589
SR 90107A
Fondaparinux sodium
Arixtra
Xantidar
Fondaparin sodium
Org 31540
IC 85158
Fondaparinux
Fondaparin
Quixidar
Identifiers:
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);;;;;;;;;;/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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1738.17 g/mol | CAS Common Chemistry |
| 1738.1730000000018 g/mol | RDKit | |
| 1736.849025875999 g/mol | RDKit | |
| 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 |
| LogP | -17.558099999999996 | RDKit |
| Molar Refractivity | 319.42030000000034 | RDKit |
