trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C25H33Na3O24S2 — CID 101339478

IUPACtrisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOc1ccc(O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2O)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C25H36O24S2.3Na/c1-41-8-2-4-9(5-3-8)44-24-17(31)19(12(26)10(45-24)6-42-50(35,36)37)48-25-18(32)20(13(27)11(46-25)7-43-51(38,39)40)47-23-16(30)14(28)15(29)21(49-23)22(33)34;;;/h2-5,10-21,23-32H,6-7H2,1H3,(H,33,34)(H,35,36,37)(H,38,39,40);;;/q;3*+1/p-3/t10-,11-,12+,13+,14+,15+,16-,17-,18-,19+,20+,21+,23-,24-,25+;;;/m1.../s1
InChIKeyUEZXZNRTIGGBGT-QWWVKJDMSA-K
MW850.62 g/mol
LogP-16.74
Rot. Bonds14

About trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 101339478) has the molecular formula C25H33Na3O24S2 and a molecular weight of 850.62 g/mol. Its IUPAC name is trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nametrisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID101339478
Molecular FormulaC25H33Na3O24S2
Molecular Weight850.62 g/mol
Exact Mass850.05
IUPAC Nametrisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOc1ccc(O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2O)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C25H36O24S2.3Na/c1-41-8-2-4-9(5-3-8)44-24-17(31)19(12(26)10(45-24)6-42-50(35,36)37)48-25-18(32)20(13(27)11(46-25)7-43-51(38,39)40)47-23-16(30)14(28)15(29)21(49-23)22(33)34;;;/h2-5,10-21,23-32H,6-7H2,1H3,(H,33,34)(H,35,36,37)(H,38,39,40);;;/q;3*+1/p-3/t10-,11-,12+,13+,14+,15+,16-,17-,18-,19+,20+,21+,23-,24-,25+;;;/m1.../s1
InChIKeyUEZXZNRTIGGBGT-QWWVKJDMSA-K
XLogP-16.74
TPSA379.21 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.62
LogP ≤ 5-16.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;(2S,3S,4S,5R)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(4-nitrophenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trimethylazanium
CID 15981096
disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 140602213
disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 73054980
disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-2-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(1-oxidoethylideneamino)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 102217996
disodium;(2S,3S,4S,5R,6R)-6-[[(3aR,5R,6R,7R,7aR)-6-hydroxy-2-methyl-5-(sulfonatooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 101380032
trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
CID 11658235
sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 101339304
disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate
CID 10370866
[(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate
CID 23248151
(2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
CID 7269487
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90477358
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 42631536

Frequently Asked Questions

What is the IUPAC name of trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 101339478) is trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is COc1ccc(O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2O)cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is UEZXZNRTIGGBGT-QWWVKJDMSA-K. The full InChI is InChI=1S/C25H36O24S2.3Na/c1-41-8-2-4-9(5-3-8)44-24-17(31)19(12(26)10(45-24)6-42-50(35,36)37)48-25-18(32)20(13(27)11(46-25)7-43-51(38,39)40)47-23-16(30)14(28)15(29)21(49-23)22(33)34;;;/h2-5,10-21,23-32H,6-7H2,1H3,(H,33,34)(H,35,36,37)(H,38,39,40);;;/q;3*+1/p-3/t10-,11-,12+,13+,14+,15+,16-,17-,18-,19+,20+,21+,23-,24-,25+;;;/m1.../s1.
What are the key properties of trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 850.62 g/mol, XLogP of -16.74, 14 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-(4-methoxyphenoxy)-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 101339478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).