chempirical

Fondaparinux

C31H43N3Na10O49S8CAS 114870-03-01728.03 g/mol

Open in Covalent MOL file
OOOSO−OOOOO−OOOOSO−OOOOO−OOOOSO−OOHOHOHNSO−OOHOOHOSO−OOHNSO−OOHOOSO−OOHOHNSO−OONa+Na+Na+Na+Na+Na+Na+Na+Na+Na+
AcetalAlcoholCarboxylic acidEther

Properties

Molecular formula
C31H43N3Na10O49S8
Molar mass
1728.03 g/mol
Exact mass
1726.7708 Da
logP
-17.56Crippen estimate
Polar surface area
805.5 Ų
H-bond donors / acceptors
19 / 39
Rotatable bonds
30
Stereocentres
S, R, S, R, R, S, R, R, R, R, S, S, R, R, S, R, R, R, R, R, R, S, R, R, Rin SMILES atom order

Identifiers

CAS 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+]
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names
  • 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
  • Fondaparin
  • Quixidar

Work with Fondaparinux

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sodium sucrose octasulfate74135-10-731 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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