[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tricosanoylamino)heptadecoxy]oxan-4-yl] hydrogen sulfate

C46H91NO11S — CID 138269093

About [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tricosanoylamino)heptadecoxy]oxan-4-yl] hydrogen sulfate

[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tricosanoylamino)heptadecoxy]oxan-4-yl] hydrogen sulfate (PubChem CID 138269093) has the molecular formula C46H91NO11S and a molecular weight of 866.30 g/mol. Its IUPAC name is [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tricosanoylamino)heptadecoxy]oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tricosanoylamino)heptadecoxy]oxan-4-yl] hydrogen sulfate
• PubChem CID: 138269093
• Molecular Formula: C46H91NO11S
• Molecular Weight: 866.30 g/mol
• Exact Mass: 865.63
• IUPAC Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tricosanoylamino)heptadecoxy]oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C46H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-42(50)47-39(40(49)35-33-31-29-27-25-16-14-12-10-8-6-4-2)38-56-46-44(52)45(58-59(53,54)55)43(51)41(37-48)57-46/h39-41,43-46,48-49,51-52H,3-38H2,1-2H3,(H,47,50)(H,53,54,55)
• InChIKey: UBCXLEFRYLZPIB-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.30
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tricosanoylamino)heptadecoxy]oxan-4-yl] hydrogen sulfate?

The IUPAC name of [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tricosanoylamino)heptadecoxy]oxan-4-yl] hydrogen sulfate (CID 138269093) is [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tricosanoylamino)heptadecoxy]oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tricosanoylamino)heptadecoxy]oxan-4-yl] hydrogen sulfate?

The canonical SMILES for [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tricosanoylamino)heptadecoxy]oxan-4-yl] hydrogen sulfate is CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCCCCC.

What is the InChIKey of [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tricosanoylamino)heptadecoxy]oxan-4-yl] hydrogen sulfate?

The InChIKey is UBCXLEFRYLZPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-42(50)47-39(40(49)35-33-31-29-27-25-16-14-12-10-8-6-4-2)38-56-46-44(52)45(58-59(53,54)55)43(51)41(37-48)57-46/h39-41,43-46,48-49,51-52H,3-38H2,1-2H3,(H,47,50)(H,53,54,55).

What are the key properties of [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tricosanoylamino)heptadecoxy]oxan-4-yl] hydrogen sulfate?

[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tricosanoylamino)heptadecoxy]oxan-4-yl] hydrogen sulfate has a molecular weight of 866.30 g/mol, XLogP of 9.78, 42 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tricosanoylamino)heptadecoxy]oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138269093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).