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

C61H119NO11S — CID 138206184

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

[2-[(E)-2-(hentriacontanoylamino)-3-hydroxytetracos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 138206184) has the molecular formula C61H119NO11S and a molecular weight of 1074.69 g/mol. Its IUPAC name is [2-[(E)-2-(hentriacontanoylamino)-3-hydroxytetracos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [2-[(E)-2-(hentriacontanoylamino)-3-hydroxytetracos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 138206184
• Molecular Formula: C61H119NO11S
• Molecular Weight: 1074.69 g/mol
• Exact Mass: 1073.85
• IUPAC Name: [2-[(E)-2-(hentriacontanoylamino)-3-hydroxytetracos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H119NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-57(65)62-54(53-71-61-59(67)60(73-74(68,69)70)58(66)56(52-63)72-61)55(64)50-48-46-44-42-40-38-36-34-32-22-20-18-16-14-12-10-8-6-4-2/h48,50,54-56,58-61,63-64,66-67H,3-47,49,51-53H2,1-2H3,(H,62,65)(H,68,69,70)/b50-48+
• InChIKey: LUMJJPIOPGPTRB-ZFBWPEOOSA-N
• XLogP: 15.41
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 56
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.69
LogP ≤ 5	15.41
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-hydroxytetracos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [2-[(E)-2-(hentriacontanoylamino)-3-hydroxytetracos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CID 138206184) is [2-[(E)-2-(hentriacontanoylamino)-3-hydroxytetracos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

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

The canonical SMILES for [2-[(E)-2-(hentriacontanoylamino)-3-hydroxytetracos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is CCCCCCCCCCCCCCCCCCC/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-hydroxytetracos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The InChIKey is LUMJJPIOPGPTRB-ZFBWPEOOSA-N. The full InChI is InChI=1S/C61H119NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-57(65)62-54(53-71-61-59(67)60(73-74(68,69)70)58(66)56(52-63)72-61)55(64)50-48-46-44-42-40-38-36-34-32-22-20-18-16-14-12-10-8-6-4-2/h48,50,54-56,58-61,63-64,66-67H,3-47,49,51-53H2,1-2H3,(H,62,65)(H,68,69,70)/b50-48+.

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

[2-[(E)-2-(hentriacontanoylamino)-3-hydroxytetracos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 1074.69 g/mol, XLogP of 15.41, 56 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-hydroxytetracos-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138206184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).