[(12Z,15Z)-32-(1,3-dihydroxydocosan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] (Z)-icos-11-enoate

C74H141NO5 — CID 138238331

About [(12Z,15Z)-32-(1,3-dihydroxydocosan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] (Z)-icos-11-enoate

[(12Z,15Z)-32-(1,3-dihydroxydocosan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] (Z)-icos-11-enoate (PubChem CID 138238331) has the molecular formula C74H141NO5 and a molecular weight of 1124.94 g/mol. Its IUPAC name is [(12Z,15Z)-32-(1,3-dihydroxydocosan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [(12Z,15Z)-32-(1,3-dihydroxydocosan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] (Z)-icos-11-enoate
• PubChem CID: 138238331
• Molecular Formula: C74H141NO5
• Molecular Weight: 1124.94 g/mol
• Exact Mass: 1124.08
• IUPAC Name: [(12Z,15Z)-32-(1,3-dihydroxydocosan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] (Z)-icos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H141NO5/c1-3-5-7-9-11-13-15-17-19-34-38-42-46-50-54-58-62-66-72(77)71(70-76)75-73(78)67-63-59-55-51-47-43-39-36-32-30-28-26-24-22-21-23-25-27-29-31-33-37-41-45-49-53-57-61-65-69-80-74(79)68-64-60-56-52-48-44-40-35-20-18-16-14-12-10-8-6-4-2/h18,20-21,23,27,29,71-72,76-77H,3-17,19,22,24-26,28,30-70H2,1-2H3,(H,75,78)/b20-18-,23-21-,29-27-
• InChIKey: PQLLPMROOMHAGJ-UKQLZIQSSA-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 [(12Z,15Z)-32-(1,3-dihydroxydocosan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] (Z)-icos-11-enoate?

The IUPAC name of [(12Z,15Z)-32-(1,3-dihydroxydocosan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] (Z)-icos-11-enoate (CID 138238331) is [(12Z,15Z)-32-(1,3-dihydroxydocosan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] (Z)-icos-11-enoate.

What is the SMILES notation for [(12Z,15Z)-32-(1,3-dihydroxydocosan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] (Z)-icos-11-enoate?

The canonical SMILES for [(12Z,15Z)-32-(1,3-dihydroxydocosan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(12Z,15Z)-32-(1,3-dihydroxydocosan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] (Z)-icos-11-enoate?

The InChIKey is PQLLPMROOMHAGJ-UKQLZIQSSA-N. The full InChI is InChI=1S/C74H141NO5/c1-3-5-7-9-11-13-15-17-19-34-38-42-46-50-54-58-62-66-72(77)71(70-76)75-73(78)67-63-59-55-51-47-43-39-36-32-30-28-26-24-22-21-23-25-27-29-31-33-37-41-45-49-53-57-61-65-69-80-74(79)68-64-60-56-52-48-44-40-35-20-18-16-14-12-10-8-6-4-2/h18,20-21,23,27,29,71-72,76-77H,3-17,19,22,24-26,28,30-70H2,1-2H3,(H,75,78)/b20-18-,23-21-,29-27-.

What are the key properties of [(12Z,15Z)-32-(1,3-dihydroxydocosan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] (Z)-icos-11-enoate?

[(12Z,15Z)-32-(1,3-dihydroxydocosan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] (Z)-icos-11-enoate 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 [(12Z,15Z)-32-(1,3-dihydroxydocosan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] (Z)-icos-11-enoate is sourced from PubChem (CID 138238331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).