[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-tetracos-13-enoate

C53H100O12S — CID 165283743

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-tetracos-13-enoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-tetracos-13-enoate (PubChem CID 165283743) has the molecular formula C53H100O12S and a molecular weight of 961.44 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-tetracos-13-enoate
• PubChem CID: 165283743
• Molecular Formula: C53H100O12S
• Molecular Weight: 961.44 g/mol
• Exact Mass: 960.69
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-tetracos-13-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C53H100O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-49(55)63-47(46-62-53-51(57)52(65-66(58,59)60)50(56)48(44-54)64-53)45-61-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h18,20-21,23,47-48,50-54,56-57H,3-17,19,22,24-46H2,1-2H3,(H,58,59,60)/b20-18-,23-21-
• InChIKey: QTXQANJZGSCSNS-QUOYTPRUSA-N
• XLogP: 12.75
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 48
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.44
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-tetracos-13-enoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-tetracos-13-enoate (CID 165283743) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-tetracos-13-enoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-tetracos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-tetracos-13-enoate?

The InChIKey is QTXQANJZGSCSNS-QUOYTPRUSA-N. The full InChI is InChI=1S/C53H100O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-49(55)63-47(46-62-53-51(57)52(65-66(58,59)60)50(56)48(44-54)64-53)45-61-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h18,20-21,23,47-48,50-54,56-57H,3-17,19,22,24-46H2,1-2H3,(H,58,59,60)/b20-18-,23-21-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-tetracos-13-enoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-tetracos-13-enoate has a molecular weight of 961.44 g/mol, XLogP of 12.75, 48 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-icos-11-enoxy]propan-2-yl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 165283743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).