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

C65H129NO11S — CID 138220309

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

[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octatriacontanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate (PubChem CID 138220309) has the molecular formula C65H129NO11S and a molecular weight of 1132.81 g/mol. Its IUPAC name is [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octatriacontanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octatriacontanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate
• PubChem CID: 138220309
• Molecular Formula: C65H129NO11S
• Molecular Weight: 1132.81 g/mol
• Exact Mass: 1131.93
• IUPAC Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octatriacontanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H129NO11S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-61(69)66-58(57-75-65-63(71)64(77-78(72,73)74)62(70)60(56-67)76-65)59(68)54-52-50-48-46-44-42-40-20-18-16-14-12-10-8-6-4-2/h58-60,62-65,67-68,70-71H,3-57H2,1-2H3,(H,66,69)(H,72,73,74)
• InChIKey: NMLDKXAERQIIRU-UHFFFAOYSA-N
• XLogP: 17.19
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 61
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.81
LogP ≤ 5	17.19
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-(octatriacontanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate?

The IUPAC name of [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octatriacontanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate (CID 138220309) is [3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octatriacontanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate.

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

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

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

The InChIKey is NMLDKXAERQIIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H129NO11S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-61(69)66-58(57-75-65-63(71)64(77-78(72,73)74)62(70)60(56-67)76-65)59(68)54-52-50-48-46-44-42-40-20-18-16-14-12-10-8-6-4-2/h58-60,62-65,67-68,70-71H,3-57H2,1-2H3,(H,66,69)(H,72,73,74).

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

[3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octatriacontanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate has a molecular weight of 1132.81 g/mol, XLogP of 17.19, 61 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-(octatriacontanoylamino)henicosoxy]oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138220309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).