[(12Z,15Z)-30-(1,3-dihydroxyhexacosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] octadecanoate

C74H143NO5 — CID 138141497

About [(12Z,15Z)-30-(1,3-dihydroxyhexacosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] octadecanoate

[(12Z,15Z)-30-(1,3-dihydroxyhexacosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] octadecanoate (PubChem CID 138141497) has the molecular formula C74H143NO5 and a molecular weight of 1126.96 g/mol. Its IUPAC name is [(12Z,15Z)-30-(1,3-dihydroxyhexacosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] octadecanoate.

Molecular Properties

• Compound Name: [(12Z,15Z)-30-(1,3-dihydroxyhexacosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] octadecanoate
• PubChem CID: 138141497
• Molecular Formula: C74H143NO5
• Molecular Weight: 1126.96 g/mol
• Exact Mass: 1126.10
• IUPAC Name: [(12Z,15Z)-30-(1,3-dihydroxyhexacosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H143NO5/c1-3-5-7-9-11-13-15-17-19-20-21-29-32-35-39-42-46-50-54-58-62-66-72(77)71(70-76)75-73(78)67-63-59-55-51-47-43-40-36-33-30-27-25-23-22-24-26-28-31-34-37-41-45-49-53-57-61-65-69-80-74(79)68-64-60-56-52-48-44-38-18-16-14-12-10-8-6-4-2/h22-23,26,28,71-72,76-77H,3-21,24-25,27,29-70H2,1-2H3,(H,75,78)/b23-22-,28-26-
• InChIKey: DBPBXCMACWPQTH-CAIPHDRASA-N
• XLogP: 23.71
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 69
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1126.96
LogP ≤ 5	23.71
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)-30-(1,3-dihydroxyhexacosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] octadecanoate?

The IUPAC name of [(12Z,15Z)-30-(1,3-dihydroxyhexacosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] octadecanoate (CID 138141497) is [(12Z,15Z)-30-(1,3-dihydroxyhexacosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] octadecanoate.

What is the SMILES notation for [(12Z,15Z)-30-(1,3-dihydroxyhexacosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] octadecanoate?

The canonical SMILES for [(12Z,15Z)-30-(1,3-dihydroxyhexacosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] octadecanoate is CCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(12Z,15Z)-30-(1,3-dihydroxyhexacosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] octadecanoate?

The InChIKey is DBPBXCMACWPQTH-CAIPHDRASA-N. The full InChI is InChI=1S/C74H143NO5/c1-3-5-7-9-11-13-15-17-19-20-21-29-32-35-39-42-46-50-54-58-62-66-72(77)71(70-76)75-73(78)67-63-59-55-51-47-43-40-36-33-30-27-25-23-22-24-26-28-31-34-37-41-45-49-53-57-61-65-69-80-74(79)68-64-60-56-52-48-44-38-18-16-14-12-10-8-6-4-2/h22-23,26,28,71-72,76-77H,3-21,24-25,27,29-70H2,1-2H3,(H,75,78)/b23-22-,28-26-.

What are the key properties of [(12Z,15Z)-30-(1,3-dihydroxyhexacosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] octadecanoate?

[(12Z,15Z)-30-(1,3-dihydroxyhexacosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] octadecanoate has a molecular weight of 1126.96 g/mol, XLogP of 23.71, 69 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(12Z,15Z)-30-(1,3-dihydroxyhexacosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] octadecanoate is sourced from PubChem (CID 138141497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).