[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enoxy]oxan-4-yl] hydrogen sulfate

C46H89NO11S — CID 138227602

About [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enoxy]oxan-4-yl] hydrogen sulfate

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enoxy]oxan-4-yl] hydrogen sulfate (PubChem CID 138227602) has the molecular formula C46H89NO11S and a molecular weight of 864.28 g/mol. Its IUPAC name is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enoxy]oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enoxy]oxan-4-yl] hydrogen sulfate
• PubChem CID: 138227602
• Molecular Formula: C46H89NO11S
• Molecular Weight: 864.28 g/mol
• Exact Mass: 863.62
• IUPAC Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enoxy]oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H89NO11S/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(49)39(38-56-46-44(52)45(58-59(53,54)55)43(51)41(37-48)57-46)47-42(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h33,35,39-41,43-46,48-49,51-52H,3-32,34,36-38H2,1-2H3,(H,47,50)(H,53,54,55)/b35-33+
• InChIKey: OJFXKHPHYPPAOU-LAPDZXRHSA-N
• XLogP: 9.55
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.28
LogP ≤ 5	9.55
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': 'isolated_alkene', '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-[(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enoxy]oxan-4-yl] hydrogen sulfate?

The IUPAC name of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enoxy]oxan-4-yl] hydrogen sulfate (CID 138227602) is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enoxy]oxan-4-yl] hydrogen sulfate.

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

The canonical SMILES for [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enoxy]oxan-4-yl] hydrogen sulfate is CCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCC.

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

The InChIKey is OJFXKHPHYPPAOU-LAPDZXRHSA-N. The full InChI is InChI=1S/C46H89NO11S/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(49)39(38-56-46-44(52)45(58-59(53,54)55)43(51)41(37-48)57-46)47-42(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h33,35,39-41,43-46,48-49,51-52H,3-32,34,36-38H2,1-2H3,(H,47,50)(H,53,54,55)/b35-33+.

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

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enoxy]oxan-4-yl] hydrogen sulfate has a molecular weight of 864.28 g/mol, XLogP of 9.55, 41 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-[(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enoxy]oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138227602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).