[(Z)-15-(1,3-dihydroxydocosan-2-ylamino)-15-oxopentadec-6-enyl] (11Z,14Z)-henicosa-11,14-dienoate

C58H109NO5 — CID 138156955

About [(Z)-15-(1,3-dihydroxydocosan-2-ylamino)-15-oxopentadec-6-enyl] (11Z,14Z)-henicosa-11,14-dienoate

[(Z)-15-(1,3-dihydroxydocosan-2-ylamino)-15-oxopentadec-6-enyl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 138156955) has the molecular formula C58H109NO5 and a molecular weight of 900.51 g/mol. Its IUPAC name is [(Z)-15-(1,3-dihydroxydocosan-2-ylamino)-15-oxopentadec-6-enyl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(Z)-15-(1,3-dihydroxydocosan-2-ylamino)-15-oxopentadec-6-enyl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 138156955
• Molecular Formula: C58H109NO5
• Molecular Weight: 900.51 g/mol
• Exact Mass: 899.83
• IUPAC Name: [(Z)-15-(1,3-dihydroxydocosan-2-ylamino)-15-oxopentadec-6-enyl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H109NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-36-40-44-48-52-58(63)64-53-49-45-41-37-33-29-28-31-35-39-43-47-51-57(62)59-55(54-60)56(61)50-46-42-38-34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,29,33,55-56,60-61H,3-12,14,16-18,20,22-28,30-32,34-54H2,1-2H3,(H,59,62)/b15-13-,21-19-,33-29-
• InChIKey: FXOCVLSTSSKCPZ-YJVJUDQMSA-N
• XLogP: 17.24
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 52
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.51
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-15-(1,3-dihydroxydocosan-2-ylamino)-15-oxopentadec-6-enyl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [(Z)-15-(1,3-dihydroxydocosan-2-ylamino)-15-oxopentadec-6-enyl] (11Z,14Z)-henicosa-11,14-dienoate (CID 138156955) is [(Z)-15-(1,3-dihydroxydocosan-2-ylamino)-15-oxopentadec-6-enyl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [(Z)-15-(1,3-dihydroxydocosan-2-ylamino)-15-oxopentadec-6-enyl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [(Z)-15-(1,3-dihydroxydocosan-2-ylamino)-15-oxopentadec-6-enyl] (11Z,14Z)-henicosa-11,14-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(Z)-15-(1,3-dihydroxydocosan-2-ylamino)-15-oxopentadec-6-enyl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is FXOCVLSTSSKCPZ-YJVJUDQMSA-N. The full InChI is InChI=1S/C58H109NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-36-40-44-48-52-58(63)64-53-49-45-41-37-33-29-28-31-35-39-43-47-51-57(62)59-55(54-60)56(61)50-46-42-38-34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,29,33,55-56,60-61H,3-12,14,16-18,20,22-28,30-32,34-54H2,1-2H3,(H,59,62)/b15-13-,21-19-,33-29-.

What are the key properties of [(Z)-15-(1,3-dihydroxydocosan-2-ylamino)-15-oxopentadec-6-enyl] (11Z,14Z)-henicosa-11,14-dienoate?

[(Z)-15-(1,3-dihydroxydocosan-2-ylamino)-15-oxopentadec-6-enyl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 900.51 g/mol, XLogP of 17.24, 52 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-15-(1,3-dihydroxydocosan-2-ylamino)-15-oxopentadec-6-enyl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 138156955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).