[2-[2-(henicosanoylamino)-3-hydroxyoctacosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

C55H109NO11S — CID 138216760

About [2-[2-(henicosanoylamino)-3-hydroxyoctacosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

[2-[2-(henicosanoylamino)-3-hydroxyoctacosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 138216760) has the molecular formula C55H109NO11S and a molecular weight of 992.54 g/mol. Its IUPAC name is [2-[2-(henicosanoylamino)-3-hydroxyoctacosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [2-[2-(henicosanoylamino)-3-hydroxyoctacosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 138216760
• Molecular Formula: C55H109NO11S
• Molecular Weight: 992.54 g/mol
• Exact Mass: 991.77
• IUPAC Name: [2-[2-(henicosanoylamino)-3-hydroxyoctacosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H109NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-49(58)48(47-65-55-53(61)54(67-68(62,63)64)52(60)50(46-57)66-55)56-51(59)45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h48-50,52-55,57-58,60-61H,3-47H2,1-2H3,(H,56,59)(H,62,63,64)
• InChIKey: NBHQCKQFRUPQHH-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 51
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.54
LogP ≤ 5	13.29
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 [2-[2-(henicosanoylamino)-3-hydroxyoctacosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [2-[2-(henicosanoylamino)-3-hydroxyoctacosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CID 138216760) is [2-[2-(henicosanoylamino)-3-hydroxyoctacosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

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

The canonical SMILES for [2-[2-(henicosanoylamino)-3-hydroxyoctacosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is NBHQCKQFRUPQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H109NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-49(58)48(47-65-55-53(61)54(67-68(62,63)64)52(60)50(46-57)66-55)56-51(59)45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h48-50,52-55,57-58,60-61H,3-47H2,1-2H3,(H,56,59)(H,62,63,64).

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

[2-[2-(henicosanoylamino)-3-hydroxyoctacosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 992.54 g/mol, XLogP of 13.29, 51 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(henicosanoylamino)-3-hydroxyoctacosoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138216760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).