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

C54H107NO11S — CID 138269996

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

[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)triacontoxy]oxan-4-yl] hydrogen sulfate (PubChem CID 138269996) has the molecular formula C54H107NO11S and a molecular weight of 978.51 g/mol. Its IUPAC name is [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)triacontoxy]oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)triacontoxy]oxan-4-yl] hydrogen sulfate
• PubChem CID: 138269996
• Molecular Formula: C54H107NO11S
• Molecular Weight: 978.51 g/mol
• Exact Mass: 977.76
• IUPAC Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)triacontoxy]oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H107NO11S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-48(57)47(46-64-54-52(60)53(66-67(61,62)63)51(59)49(45-56)65-54)55-50(58)44-42-40-38-36-34-32-29-18-16-14-12-10-8-6-4-2/h47-49,51-54,56-57,59-60H,3-46H2,1-2H3,(H,55,58)(H,61,62,63)
• InChIKey: UDWNJZVEVLIJAY-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 50
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.51
LogP ≤ 5	12.90
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)triacontoxy]oxan-4-yl] hydrogen sulfate?

The IUPAC name of [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)triacontoxy]oxan-4-yl] hydrogen sulfate (CID 138269996) is [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)triacontoxy]oxan-4-yl] hydrogen sulfate.

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

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

The InChIKey is UDWNJZVEVLIJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H107NO11S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-48(57)47(46-64-54-52(60)53(66-67(61,62)63)51(59)49(45-56)65-54)55-50(58)44-42-40-38-36-34-32-29-18-16-14-12-10-8-6-4-2/h47-49,51-54,56-57,59-60H,3-46H2,1-2H3,(H,55,58)(H,61,62,63).

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

[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)triacontoxy]oxan-4-yl] hydrogen sulfate has a molecular weight of 978.51 g/mol, XLogP of 12.90, 50 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)triacontoxy]oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138269996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).