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

C73H143NO11S — CID 138276420

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

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octatriacontanoylamino)nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate (PubChem CID 138276420) has the molecular formula C73H143NO11S and a molecular weight of 1243.01 g/mol. Its IUPAC name is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octatriacontanoylamino)nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octatriacontanoylamino)nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate
• PubChem CID: 138276420
• Molecular Formula: C73H143NO11S
• Molecular Weight: 1243.01 g/mol
• Exact Mass: 1242.04
• IUPAC Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octatriacontanoylamino)nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H143NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-63-69(77)74-66(65-83-73-71(79)72(85-86(80,81)82)70(78)68(64-75)84-73)67(76)62-60-58-56-54-52-50-48-46-44-42-40-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h60,62,66-68,70-73,75-76,78-79H,3-59,61,63-65H2,1-2H3,(H,74,77)(H,80,81,82)/b62-60+
• InChIKey: UXZFBSFUDUGIPO-MNXNTFSUSA-N
• XLogP: 20.09
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 68
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.01
LogP ≤ 5	20.09
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-(octatriacontanoylamino)nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate?

The IUPAC name of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octatriacontanoylamino)nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate (CID 138276420) is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octatriacontanoylamino)nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate.

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

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

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

The InChIKey is UXZFBSFUDUGIPO-MNXNTFSUSA-N. The full InChI is InChI=1S/C73H143NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-63-69(77)74-66(65-83-73-71(79)72(85-86(80,81)82)70(78)68(64-75)84-73)67(76)62-60-58-56-54-52-50-48-46-44-42-40-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h60,62,66-68,70-73,75-76,78-79H,3-59,61,63-65H2,1-2H3,(H,74,77)(H,80,81,82)/b62-60+.

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

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octatriacontanoylamino)nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate has a molecular weight of 1243.01 g/mol, XLogP of 20.09, 68 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-(octatriacontanoylamino)nonacos-4-enoxy]oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138276420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).