[2-[(E)-2-(hentriacontanoylamino)-3-hydroxynonacos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

C66H129NO11S — CID 138137112

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

[2-[(E)-2-(hentriacontanoylamino)-3-hydroxynonacos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 138137112) has the molecular formula C66H129NO11S and a molecular weight of 1144.82 g/mol. Its IUPAC name is [2-[(E)-2-(hentriacontanoylamino)-3-hydroxynonacos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [2-[(E)-2-(hentriacontanoylamino)-3-hydroxynonacos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 138137112
• Molecular Formula: C66H129NO11S
• Molecular Weight: 1144.82 g/mol
• Exact Mass: 1143.93
• IUPAC Name: [2-[(E)-2-(hentriacontanoylamino)-3-hydroxynonacos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H129NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-34-36-38-40-42-44-46-48-50-52-54-56-62(70)67-59(58-76-66-64(72)65(78-79(73,74)75)63(71)61(57-68)77-66)60(69)55-53-51-49-47-45-43-41-39-37-35-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h53,55,59-61,63-66,68-69,71-72H,3-52,54,56-58H2,1-2H3,(H,67,70)(H,73,74,75)/b55-53+
• InChIKey: COGMAIOQBPDFIW-YHKJFPABSA-N
• XLogP: 17.36
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 61
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.82
LogP ≤ 5	17.36
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 [2-[(E)-2-(hentriacontanoylamino)-3-hydroxynonacos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [2-[(E)-2-(hentriacontanoylamino)-3-hydroxynonacos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CID 138137112) is [2-[(E)-2-(hentriacontanoylamino)-3-hydroxynonacos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

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

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

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

The InChIKey is COGMAIOQBPDFIW-YHKJFPABSA-N. The full InChI is InChI=1S/C66H129NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-34-36-38-40-42-44-46-48-50-52-54-56-62(70)67-59(58-76-66-64(72)65(78-79(73,74)75)63(71)61(57-68)77-66)60(69)55-53-51-49-47-45-43-41-39-37-35-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h53,55,59-61,63-66,68-69,71-72H,3-52,54,56-58H2,1-2H3,(H,67,70)(H,73,74,75)/b55-53+.

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

[2-[(E)-2-(hentriacontanoylamino)-3-hydroxynonacos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 1144.82 g/mol, XLogP of 17.36, 61 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-2-(hentriacontanoylamino)-3-hydroxynonacos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138137112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).