[(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

C18H32O45S10 — CID 11586283

About [(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

[(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 (PubChem CID 11586283) has the molecular formula C18H32O45S10 and a molecular weight of 1289.08 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 11586283
• Molecular Formula: C18H32O45S10
• Molecular Weight: 1289.08 g/mol
• Exact Mass: 1287.74
• IUPAC Name: [(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
• SMILES: O=S(=O)(O)OC[C@H]1O[C@@H](OC[C@H]2O[C@H](CO[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
• InChI: InChI=1S/C18H32O45S10/c19-64(20,21)51-3-7-11(58-68(31,32)33)13(60-70(37,38)39)15(62-72(43,44)45)17(54-7)49-1-5-9(56-66(25,26)27)10(57-67(28,29)30)6(53-5)2-50-18-16(63-73(46,47)48)14(61-71(40,41)42)12(59-69(34,35)36)8(55-18)4-52-65(22,23)24/h5-18H,1-4H2,(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)/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-/m1/s1
• InChIKey: YASVQBXNHAQHPF-FPISFBDPSA-N
• XLogP: -8.62
• TPSA: 682.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.08
LogP ≤ 5	-8.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is O=S(=O)(O)OC[C@H]1O[C@@H](OC[C@H]2O[C@H](CO[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O.

What is the InChIKey of [(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?

The InChIKey is YASVQBXNHAQHPF-FPISFBDPSA-N. The full InChI is InChI=1S/C18H32O45S10/c19-64(20,21)51-3-7-11(58-68(31,32)33)13(60-70(37,38)39)15(62-72(43,44)45)17(54-7)49-1-5-9(56-66(25,26)27)10(57-67(28,29)30)6(53-5)2-50-18-16(63-73(46,47)48)14(61-71(40,41)42)12(59-69(34,35)36)8(55-18)4-52-65(22,23)24/h5-18H,1-4H2,(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)/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1289.08 g/mol, XLogP of -8.62, 28 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 11586283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).