undecasodium;[(2R,3S,4S,5R,6R)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-sulfonatoperoxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-2,3-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate

C18H21Na11O50S11 — CID 171345070

IUPACundecasodium;[(2R,3S,4S,5R,6R)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-sulfonatoperoxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-2,3-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
SMILESO=S(=O)([O-])OC[C@@H]1O[C@H](O[C@H]2[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](O[C@H]3[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])O[C@@H]3COS(=O)(=O)[O-])O[C@H]2COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OOS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C18H32O50S11.11Na/c19-69(20,21)52-1-4-7(58-17-14(65-76(40,41)42)12(63-74(34,35)36)9(60-68-79(49,50)51)6(56-17)3-54-71(25,26)27)10(61-72(28,29)30)13(64-75(37,38)39)16(55-4)59-8-5(2-53-70(22,23)24)57-18(67-78(46,47)48)15(66-77(43,44)45)11(8)62-73(31,32)33;;;;;;;;;;;/h4-18H,1-3H2,(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51);;;;;;;;;;;/q;11*+1/p-11/t4-,5+,6-,7+,8+,9+,10-,11-,12-,13-,14-,15-,16+,17+,18+;;;;;;;;;;;/m0.........../s1
InChIKeyWSUKBBXSLQMHNE-BNDRLQGQSA-C
MW1642.94 g/mol
LogP-46.27
Rot. Bonds30

About undecasodium;[(2R,3S,4S,5R,6R)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-sulfonatoperoxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-2,3-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate

undecasodium;[(2R,3S,4S,5R,6R)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-sulfonatoperoxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-2,3-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate (PubChem CID 171345070) has the molecular formula C18H21Na11O50S11 and a molecular weight of 1642.94 g/mol. Its IUPAC name is undecasodium;[(2R,3S,4S,5R,6R)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-sulfonatoperoxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-2,3-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate.

Molecular Properties

Compound Nameundecasodium;[(2R,3S,4S,5R,6R)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-sulfonatoperoxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-2,3-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
PubChem CID171345070
Molecular FormulaC18H21Na11O50S11
Molecular Weight1642.94 g/mol
Exact Mass1641.49
IUPAC Nameundecasodium;[(2R,3S,4S,5R,6R)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-sulfonatoperoxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-2,3-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
SMILESO=S(=O)([O-])OC[C@@H]1O[C@H](O[C@H]2[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](O[C@H]3[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])O[C@@H]3COS(=O)(=O)[O-])O[C@H]2COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OOS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C18H32O50S11.11Na/c19-69(20,21)52-1-4-7(58-17-14(65-76(40,41)42)12(63-74(34,35)36)9(60-68-79(49,50)51)6(56-17)3-54-71(25,26)27)10(61-72(28,29)30)13(64-75(37,38)39)16(55-4)59-8-5(2-53-70(22,23)24)57-18(67-78(46,47)48)15(66-77(43,44)45)11(8)62-73(31,32)33;;;;;;;;;;;/h4-18H,1-3H2,(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51);;;;;;;;;;;/q;11*+1/p-11/t4-,5+,6-,7+,8+,9+,10-,11-,12-,13-,14-,15-,16+,17+,18+;;;;;;;;;;;/m0.........../s1
InChIKeyWSUKBBXSLQMHNE-BNDRLQGQSA-C
XLogP-46.27
TPSA786.11 Ų
H-Bond Donors
H-Bond Acceptors50
Rotatable Bonds30
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001642.94
LogP ≤ 5-46.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze undecasodium;[(2R,3S,4S,5R,6R)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-sulfonatoperoxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-2,3-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate 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

heptasodium;[(2R,3R,4R,5R)-2,5-bis(sulfonatooxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxolan-3-yl] sulfate
CID 11629449
heptapotassium;[(2R,3R,4R,5R)-2,5-bis(sulfonatooxymethyl)-4-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxolan-3-yl] sulfate
CID 11549891
octasodium;[(2R,3R,4S,5R,6R)-3,5-disulfonatooxy-2-(sulfonatooxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-4-yl] sulfate
CID 173251098
tridecapotassium;[(2S,3R,4S,5R,6R)-3,5-disulfonatooxy-2-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxymethyl]oxolan-3-yl]oxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 11586295
[(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 91930139
tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-3,4-disulfonatooxyoxan-2-yl]methyl sulfate
CID 45103500
hexasodium;[(2R,4S,5R,6S)-4,5-disulfonatooxy-6-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl sulfate
CID 59820800
6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 20770269
tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-4-oxobutanoyl]amino]phenoxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 173428403
[(2R,3S,4R,5S)-2,5-bis(sulfooxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxolan-3-yl] hydrogen sulfate
CID 87746469
pentapotassium;[(2R,3R,4R,5R)-2-methyl-5-(sulfonatooxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trisulfonatooxyoxan-2-yl]oxyoxolan-3-yl] sulfate
CID 59820806
[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-4-yl]oxy-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 54758567

Frequently Asked Questions

What is the IUPAC name of undecasodium;[(2R,3S,4S,5R,6R)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-sulfonatoperoxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-2,3-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The IUPAC name of undecasodium;[(2R,3S,4S,5R,6R)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-sulfonatoperoxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-2,3-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate (CID 171345070) is undecasodium;[(2R,3S,4S,5R,6R)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-sulfonatoperoxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-2,3-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate.
What is the SMILES notation for undecasodium;[(2R,3S,4S,5R,6R)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-sulfonatoperoxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-2,3-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The canonical SMILES for undecasodium;[(2R,3S,4S,5R,6R)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-sulfonatoperoxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-2,3-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate is O=S(=O)([O-])OC[C@@H]1O[C@H](O[C@H]2[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](O[C@H]3[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])O[C@@H]3COS(=O)(=O)[O-])O[C@H]2COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OOS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of undecasodium;[(2R,3S,4S,5R,6R)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-sulfonatoperoxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-2,3-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The InChIKey is WSUKBBXSLQMHNE-BNDRLQGQSA-C. The full InChI is InChI=1S/C18H32O50S11.11Na/c19-69(20,21)52-1-4-7(58-17-14(65-76(40,41)42)12(63-74(34,35)36)9(60-68-79(49,50)51)6(56-17)3-54-71(25,26)27)10(61-72(28,29)30)13(64-75(37,38)39)16(55-4)59-8-5(2-53-70(22,23)24)57-18(67-78(46,47)48)15(66-77(43,44)45)11(8)62-73(31,32)33;;;;;;;;;;;/h4-18H,1-3H2,(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51);;;;;;;;;;;/q;11*+1/p-11/t4-,5+,6-,7+,8+,9+,10-,11-,12-,13-,14-,15-,16+,17+,18+;;;;;;;;;;;/m0.........../s1.
What are the key properties of undecasodium;[(2R,3S,4S,5R,6R)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-sulfonatoperoxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-2,3-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
undecasodium;[(2R,3S,4S,5R,6R)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-sulfonatoperoxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-2,3-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate has a molecular weight of 1642.94 g/mol, XLogP of -46.27, 30 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for undecasodium;[(2R,3S,4S,5R,6R)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-sulfonatoperoxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-2,3-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate is sourced from PubChem (CID 171345070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).