[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]henicos-4-enoxy]oxan-4-yl] hydrogen sulfate

C62H119NO11S — CID 138157892

About [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]henicos-4-enoxy]oxan-4-yl] hydrogen sulfate

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]henicos-4-enoxy]oxan-4-yl] hydrogen sulfate (PubChem CID 138157892) has the molecular formula C62H119NO11S and a molecular weight of 1086.70 g/mol. Its IUPAC name is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]henicos-4-enoxy]oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]henicos-4-enoxy]oxan-4-yl] hydrogen sulfate
• PubChem CID: 138157892
• Molecular Formula: C62H119NO11S
• Molecular Weight: 1086.70 g/mol
• Exact Mass: 1085.85
• IUPAC Name: [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]henicos-4-enoxy]oxan-4-yl] hydrogen sulfate
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H119NO11S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-58(66)63-55(54-72-62-60(68)61(74-75(69,70)71)59(67)57(53-64)73-62)56(65)51-49-47-45-43-41-39-37-20-18-16-14-12-10-8-6-4-2/h25-26,49,51,55-57,59-62,64-65,67-68H,3-24,27-48,50,52-54H2,1-2H3,(H,63,66)(H,69,70,71)/b26-25-,51-49+
• InChIKey: GAMHVQJNKZUALM-LCLRCHCRSA-N
• XLogP: 15.57
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 56
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.70
LogP ≤ 5	15.57
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 [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]henicos-4-enoxy]oxan-4-yl] hydrogen sulfate?

The IUPAC name of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]henicos-4-enoxy]oxan-4-yl] hydrogen sulfate (CID 138157892) is [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]henicos-4-enoxy]oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]henicos-4-enoxy]oxan-4-yl] hydrogen sulfate?

The canonical SMILES for [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]henicos-4-enoxy]oxan-4-yl] hydrogen sulfate is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]henicos-4-enoxy]oxan-4-yl] hydrogen sulfate?

The InChIKey is GAMHVQJNKZUALM-LCLRCHCRSA-N. The full InChI is InChI=1S/C62H119NO11S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-58(66)63-55(54-72-62-60(68)61(74-75(69,70)71)59(67)57(53-64)73-62)56(65)51-49-47-45-43-41-39-37-20-18-16-14-12-10-8-6-4-2/h25-26,49,51,55-57,59-62,64-65,67-68H,3-24,27-48,50,52-54H2,1-2H3,(H,63,66)(H,69,70,71)/b26-25-,51-49+.

What are the key properties of [3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]henicos-4-enoxy]oxan-4-yl] hydrogen sulfate?

[3,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]henicos-4-enoxy]oxan-4-yl] hydrogen sulfate has a molecular weight of 1086.70 g/mol, XLogP of 15.57, 56 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-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]henicos-4-enoxy]oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 138157892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).