pentasodium;(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate

About pentasodium;(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate

pentasodium;(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate (PubChem CID 155537182) has the molecular formula C22H34N3Na5O28S4 and a molecular weight of 1031.73 g/mol. Its IUPAC name is pentasodium;(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Name	pentasodium;(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate
PubChem CID	155537182
Molecular Formula	C22H34N3Na5O28S4
Molecular Weight	1031.73 g/mol
Exact Mass	1030.97
IUPAC Name	pentasodium;(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate
SMILES	CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](OCCNS(=O)(=O)[O-])O[C@@H]3COS(=O)(=O)[O-])O[C@@H]2C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChI	InChI=1S/C22H39N3O28S4.5Na/c1-6(26)24-9-12(28)11(27)7(4-47-56(40,41)42)49-21(9)52-17-14(30)15(31)22(53-18(17)19(32)33)51-16-8(5-48-57(43,44)45)50-20(46-3-2-23-54(34,35)36)10(13(16)29)25-55(37,38)39;;;;;/h7-18,20-23,25,27-31H,2-5H2,1H3,(H,24,26)(H,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45);;;;;/q;5*+1/p-5/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,20+,21-,22-;;;;;/m1...../s1
InChIKey	VVLZBCCBJUEYTA-ASUUTKCKSA-I
XLogP	-26.55
TPSA	497.08 Å²
H-Bond Donors	8
H-Bond Acceptors	28
Rotatable Bonds	19
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.73
LogP ≤ 5	-26.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of pentasodium;(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate?

The IUPAC name of pentasodium;(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate (CID 155537182) is pentasodium;(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate.

What is the SMILES notation for pentasodium;(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate?

The canonical SMILES for pentasodium;(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate is CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](OCCNS(=O)(=O)[O-])O[C@@H]3COS(=O)(=O)[O-])O[C@@H]2C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate?

The InChIKey is VVLZBCCBJUEYTA-ASUUTKCKSA-I. The full InChI is InChI=1S/C22H39N3O28S4.5Na/c1-6(26)24-9-12(28)11(27)7(4-47-56(40,41)42)49-21(9)52-17-14(30)15(31)22(53-18(17)19(32)33)51-16-8(5-48-57(43,44)45)50-20(46-3-2-23-54(34,35)36)10(13(16)29)25-55(37,38)39;;;;;/h7-18,20-23,25,27-31H,2-5H2,1H3,(H,24,26)(H,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45);;;;;/q;5*+1/p-5/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,20+,21-,22-;;;;;/m1...../s1.

What are the key properties of pentasodium;(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate?

Where does this data come from?

All data for pentasodium;(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 155537182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).