[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate

C24H48O9S — CID 87085452

About [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate (PubChem CID 87085452) has the molecular formula C24H48O9S and a molecular weight of 512.71 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate
• PubChem CID: 87085452
• Molecular Formula: C24H48O9S
• Molecular Weight: 512.71 g/mol
• Exact Mass: 512.30
• IUPAC Name: [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCCCCC1(OS(=O)(=O)O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C24H48O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(33-34(29,30)31)23(28)22(27)21(26)20(19-25)32-24/h20-23,25-28H,2-19H2,1H3,(H,29,30,31)/t20-,21-,22+,23-,24?/m1/s1
• InChIKey: MUSXLZAXXQVWOR-MLYSRARTSA-N
• XLogP: 3.63
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.71
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate?

The IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate (CID 87085452) is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate.

What is the SMILES notation for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate?

The canonical SMILES for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate is CCCCCCCCCCCCCCCCCCC1(OS(=O)(=O)O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate?

The InChIKey is MUSXLZAXXQVWOR-MLYSRARTSA-N. The full InChI is InChI=1S/C24H48O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(33-34(29,30)31)23(28)22(27)21(26)20(19-25)32-24/h20-23,25-28H,2-19H2,1H3,(H,29,30,31)/t20-,21-,22+,23-,24?/m1/s1.

What are the key properties of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate?

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate has a molecular weight of 512.71 g/mol, XLogP of 3.63, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate is sourced from PubChem (CID 87085452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).