[(2R,3R,4R,5R)-1-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-disulfinatooxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]-4,5-disulfinatooxy-3-sulfooxyoxan-2-yl]oxy-2-sulfinatooxy-4,5,6-trisulfooxyhexan-3-yl] sulfite

C18H28O46S12-6 — CID 58265422

IUPAC[(2R,3R,4R,5R)-1-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-disulfinatooxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]-4,5-disulfinatooxy-3-sulfooxyoxan-2-yl]oxy-2-sulfinatooxy-4,5,6-trisulfooxyhexan-3-yl] sulfite
SMILESO=S([O-])O[C@@H]1[C@@H](OS(=O)(=O)O)[C@H](OC[C@@H](OS(=O)[O-])[C@@H](OS(=O)[O-])[C@H](OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)O[C@H](CO[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)[O-])[C@H]2OS(=O)[O-])[C@H]1OS(=O)[O-]
InChIInChI=1S/C18H34O46S12/c19-65(20)55-7(10(57-67(23)24)12(63-75(43,44)45)8(61-73(37,38)39)4-52-72(34,35)36)2-50-18-16(64-76(46,47)48)13(58-68(25)26)9(56-66(21)22)5(53-18)1-49-17-15(60-70(29)30)14(59-69(27)28)11(62-74(40,41)42)6(54-17)3-51-71(31,32)33/h5-18H,1-4H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,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)/p-6/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-/m1/s1
InChIKeyKMHZZHBELZVXJL-FPISFBDPSA-H
MW1365.18 g/mol
LogP-10.06
Rot. Bonds35

About [(2R,3R,4R,5R)-1-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-disulfinatooxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]-4,5-disulfinatooxy-3-sulfooxyoxan-2-yl]oxy-2-sulfinatooxy-4,5,6-trisulfooxyhexan-3-yl] sulfite

[(2R,3R,4R,5R)-1-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-disulfinatooxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]-4,5-disulfinatooxy-3-sulfooxyoxan-2-yl]oxy-2-sulfinatooxy-4,5,6-trisulfooxyhexan-3-yl] sulfite (PubChem CID 58265422) has the molecular formula C18H28O46S12-6 and a molecular weight of 1365.18 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-1-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-disulfinatooxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]-4,5-disulfinatooxy-3-sulfooxyoxan-2-yl]oxy-2-sulfinatooxy-4,5,6-trisulfooxyhexan-3-yl] sulfite.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-1-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-disulfinatooxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]-4,5-disulfinatooxy-3-sulfooxyoxan-2-yl]oxy-2-sulfinatooxy-4,5,6-trisulfooxyhexan-3-yl] sulfite
PubChem CID58265422
Molecular FormulaC18H28O46S12-6
Molecular Weight1365.18 g/mol
Exact Mass1363.65
IUPAC Name[(2R,3R,4R,5R)-1-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-disulfinatooxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]-4,5-disulfinatooxy-3-sulfooxyoxan-2-yl]oxy-2-sulfinatooxy-4,5,6-trisulfooxyhexan-3-yl] sulfite
SMILESO=S([O-])O[C@@H]1[C@@H](OS(=O)(=O)O)[C@H](OC[C@@H](OS(=O)[O-])[C@@H](OS(=O)[O-])[C@H](OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)O[C@H](CO[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)[O-])[C@H]2OS(=O)[O-])[C@H]1OS(=O)[O-]
InChIInChI=1S/C18H34O46S12/c19-65(20)55-7(10(57-67(23)24)12(63-75(43,44)45)8(61-73(37,38)39)4-52-72(34,35)36)2-50-18-16(64-76(46,47)48)13(58-68(25)26)9(56-66(21)22)5(53-18)1-49-17-15(60-70(29)30)14(59-69(27)28)11(62-74(40,41)42)6(54-17)3-51-71(31,32)33/h5-18H,1-4H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,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)/p-6/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-/m1/s1
InChIKeyKMHZZHBELZVXJL-FPISFBDPSA-H
XLogP-10.06
TPSA714.68 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds35
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.18
LogP ≤ 5-10.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-1-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-disulfinatooxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]-4,5-disulfinatooxy-3-sulfooxyoxan-2-yl]oxy-2-sulfinatooxy-4,5,6-trisulfooxyhexan-3-yl] sulfite 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

[(2R,3R,4R,5R)-2,4,5-trisulfooxy-1,6-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]hexan-3-yl] sulfite
CID 59022329
[(2S,3R,4R,5R)-3,4,5,6-tetrasulfooxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexan-2-yl] sulfite
CID 59022388
[(1S,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
CID 11636750
[(1S,2R,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
CID 89316797
dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfinatooxy-2-[(2S,3R,4S,5R,6R)-6-(sulfinatooxymethyl)-3,4,5-trisulfonatooxyoxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trisulfinatooxy-6-(sulfinatooxymethyl)oxan-2-yl]oxybutyl] sulfate;hexahydroxide
CID 58265415
[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-6-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-disulfinooxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-2,5-disulfooxyhexoxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 89313069
[(2R,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-3,4-disulfooxy-5-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]methoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 11586283
[(1S,2R,3R)-1-[(1R)-2-amino-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
CID 56625969
dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfonatooxy-2,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy]butyl] sulfate
CID 59022385
[(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-6-oxo-1,2,4,5-tetrasulfooxy-6-[3-[[(2R,3S,4R,5R)-2,3,5,6-tetrasulfooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]hexan-3-yl]oxy-3,5-disulfooxyoxan-4-yl] hydrogen sulfate
CID 18644966
[(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
[(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
CID 91847026

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-1-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-disulfinatooxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]-4,5-disulfinatooxy-3-sulfooxyoxan-2-yl]oxy-2-sulfinatooxy-4,5,6-trisulfooxyhexan-3-yl] sulfite?
The IUPAC name of [(2R,3R,4R,5R)-1-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-disulfinatooxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]-4,5-disulfinatooxy-3-sulfooxyoxan-2-yl]oxy-2-sulfinatooxy-4,5,6-trisulfooxyhexan-3-yl] sulfite (CID 58265422) is [(2R,3R,4R,5R)-1-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-disulfinatooxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]-4,5-disulfinatooxy-3-sulfooxyoxan-2-yl]oxy-2-sulfinatooxy-4,5,6-trisulfooxyhexan-3-yl] sulfite.
What is the SMILES notation for [(2R,3R,4R,5R)-1-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-disulfinatooxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]-4,5-disulfinatooxy-3-sulfooxyoxan-2-yl]oxy-2-sulfinatooxy-4,5,6-trisulfooxyhexan-3-yl] sulfite?
The canonical SMILES for [(2R,3R,4R,5R)-1-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-disulfinatooxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]-4,5-disulfinatooxy-3-sulfooxyoxan-2-yl]oxy-2-sulfinatooxy-4,5,6-trisulfooxyhexan-3-yl] sulfite is O=S([O-])O[C@@H]1[C@@H](OS(=O)(=O)O)[C@H](OC[C@@H](OS(=O)[O-])[C@@H](OS(=O)[O-])[C@H](OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)O[C@H](CO[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)[O-])[C@H]2OS(=O)[O-])[C@H]1OS(=O)[O-].
What is the InChIKey of [(2R,3R,4R,5R)-1-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-disulfinatooxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]-4,5-disulfinatooxy-3-sulfooxyoxan-2-yl]oxy-2-sulfinatooxy-4,5,6-trisulfooxyhexan-3-yl] sulfite?
The InChIKey is KMHZZHBELZVXJL-FPISFBDPSA-H. The full InChI is InChI=1S/C18H34O46S12/c19-65(20)55-7(10(57-67(23)24)12(63-75(43,44)45)8(61-73(37,38)39)4-52-72(34,35)36)2-50-18-16(64-76(46,47)48)13(58-68(25)26)9(56-66(21)22)5(53-18)1-49-17-15(60-70(29)30)14(59-69(27)28)11(62-74(40,41)42)6(54-17)3-51-71(31,32)33/h5-18H,1-4H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,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)/p-6/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-1-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-disulfinatooxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]-4,5-disulfinatooxy-3-sulfooxyoxan-2-yl]oxy-2-sulfinatooxy-4,5,6-trisulfooxyhexan-3-yl] sulfite?
[(2R,3R,4R,5R)-1-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-disulfinatooxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]-4,5-disulfinatooxy-3-sulfooxyoxan-2-yl]oxy-2-sulfinatooxy-4,5,6-trisulfooxyhexan-3-yl] sulfite has a molecular weight of 1365.18 g/mol, XLogP of -10.06, 35 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-1-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-disulfinatooxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]-4,5-disulfinatooxy-3-sulfooxyoxan-2-yl]oxy-2-sulfinatooxy-4,5,6-trisulfooxyhexan-3-yl] sulfite is sourced from PubChem (CID 58265422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).