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

C62H121NO11S — CID 138194972

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

[2-[(E)-2-(hexacosanoylamino)-3-hydroxytriacont-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 138194972) has the molecular formula C62H121NO11S and a molecular weight of 1088.71 g/mol. Its IUPAC name is [2-[(E)-2-(hexacosanoylamino)-3-hydroxytriacont-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [2-[(E)-2-(hexacosanoylamino)-3-hydroxytriacont-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 138194972
• Molecular Formula: C62H121NO11S
• Molecular Weight: 1088.71 g/mol
• Exact Mass: 1087.87
• IUPAC Name: [2-[(E)-2-(hexacosanoylamino)-3-hydroxytriacont-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H121NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-31-33-35-37-39-41-43-45-47-49-51-56(65)55(54-72-62-60(68)61(74-75(69,70)71)59(67)57(53-64)73-62)63-58(66)52-50-48-46-44-42-40-38-36-34-32-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h49,51,55-57,59-62,64-65,67-68H,3-48,50,52-54H2,1-2H3,(H,63,66)(H,69,70,71)/b51-49+
• InChIKey: KLTLYRXSFMMIFA-KGVURLERSA-N
• XLogP: 15.80
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 57
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.71
LogP ≤ 5	15.80
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-(hexacosanoylamino)-3-hydroxytriacont-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [2-[(E)-2-(hexacosanoylamino)-3-hydroxytriacont-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CID 138194972) is [2-[(E)-2-(hexacosanoylamino)-3-hydroxytriacont-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate.

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

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

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

The InChIKey is KLTLYRXSFMMIFA-KGVURLERSA-N. The full InChI is InChI=1S/C62H121NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-31-33-35-37-39-41-43-45-47-49-51-56(65)55(54-72-62-60(68)61(74-75(69,70)71)59(67)57(53-64)73-62)63-58(66)52-50-48-46-44-42-40-38-36-34-32-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h49,51,55-57,59-62,64-65,67-68H,3-48,50,52-54H2,1-2H3,(H,63,66)(H,69,70,71)/b51-49+.

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

[2-[(E)-2-(hexacosanoylamino)-3-hydroxytriacont-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 1088.71 g/mol, XLogP of 15.80, 57 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-2-(hexacosanoylamino)-3-hydroxytriacont-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138194972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).