[(Z)-23-(1,3-dihydroxynonacosan-2-ylamino)-23-oxotricos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate

C74H141NO5 — CID 138257029

About [(Z)-23-(1,3-dihydroxynonacosan-2-ylamino)-23-oxotricos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate

[(Z)-23-(1,3-dihydroxynonacosan-2-ylamino)-23-oxotricos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 138257029) has the molecular formula C74H141NO5 and a molecular weight of 1124.94 g/mol. Its IUPAC name is [(Z)-23-(1,3-dihydroxynonacosan-2-ylamino)-23-oxotricos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(Z)-23-(1,3-dihydroxynonacosan-2-ylamino)-23-oxotricos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 138257029
• Molecular Formula: C74H141NO5
• Molecular Weight: 1124.94 g/mol
• Exact Mass: 1124.08
• IUPAC Name: [(Z)-23-(1,3-dihydroxynonacosan-2-ylamino)-23-oxotricos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H141NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-31-34-38-42-46-50-54-58-62-66-72(77)71(70-76)75-73(78)67-63-59-55-51-47-43-39-35-32-28-29-33-37-41-45-49-53-57-61-65-69-80-74(79)68-64-60-56-52-48-44-40-36-30-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,28,32,71-72,76-77H,3-11,13,15-17,19,21-27,29-31,33-70H2,1-2H3,(H,75,78)/b14-12-,20-18-,32-28-
• InChIKey: RWHXAKVYETUVDM-XWUJOEGXSA-N
• XLogP: 23.48
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 68
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.94
LogP ≤ 5	23.48
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)-23-(1,3-dihydroxynonacosan-2-ylamino)-23-oxotricos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [(Z)-23-(1,3-dihydroxynonacosan-2-ylamino)-23-oxotricos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate (CID 138257029) is [(Z)-23-(1,3-dihydroxynonacosan-2-ylamino)-23-oxotricos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [(Z)-23-(1,3-dihydroxynonacosan-2-ylamino)-23-oxotricos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [(Z)-23-(1,3-dihydroxynonacosan-2-ylamino)-23-oxotricos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(Z)-23-(1,3-dihydroxynonacosan-2-ylamino)-23-oxotricos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is RWHXAKVYETUVDM-XWUJOEGXSA-N. The full InChI is InChI=1S/C74H141NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-31-34-38-42-46-50-54-58-62-66-72(77)71(70-76)75-73(78)67-63-59-55-51-47-43-39-35-32-28-29-33-37-41-45-49-53-57-61-65-69-80-74(79)68-64-60-56-52-48-44-40-36-30-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,28,32,71-72,76-77H,3-11,13,15-17,19,21-27,29-31,33-70H2,1-2H3,(H,75,78)/b14-12-,20-18-,32-28-.

What are the key properties of [(Z)-23-(1,3-dihydroxynonacosan-2-ylamino)-23-oxotricos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate?

[(Z)-23-(1,3-dihydroxynonacosan-2-ylamino)-23-oxotricos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 1124.94 g/mol, XLogP of 23.48, 68 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-23-(1,3-dihydroxynonacosan-2-ylamino)-23-oxotricos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 138257029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).