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

C45H89NO11S — CID 138148264

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

[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate (PubChem CID 138148264) has the molecular formula C45H89NO11S and a molecular weight of 852.27 g/mol. Its IUPAC name is [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate
• PubChem CID: 138148264
• Molecular Formula: C45H89NO11S
• Molecular Weight: 852.27 g/mol
• Exact Mass: 851.62
• IUPAC Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H89NO11S/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(48)38(37-55-45-43(51)44(57-58(52,53)54)42(50)40(36-47)56-45)46-41(49)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h38-40,42-45,47-48,50-51H,3-37H2,1-2H3,(H,46,49)(H,52,53,54)
• InChIKey: DWQAWJLHYKLZPV-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.27
LogP ≤ 5	9.39
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-(octadecanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate?

The IUPAC name of [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate (CID 138148264) is [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate.

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

The canonical SMILES for [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate is CCCCCCCCCCCCCCCCCCC(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-[3-hydroxy-2-(octadecanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate?

The InChIKey is DWQAWJLHYKLZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89NO11S/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(48)38(37-55-45-43(51)44(57-58(52,53)54)42(50)40(36-47)56-45)46-41(49)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h38-40,42-45,47-48,50-51H,3-37H2,1-2H3,(H,46,49)(H,52,53,54).

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

[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate has a molecular weight of 852.27 g/mol, XLogP of 9.39, 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-[3-hydroxy-2-(octadecanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138148264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).