[(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-octadeca-9,12-dienoate

C72H135NO5 — CID 138205289

About [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-octadeca-9,12-dienoate

[(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 138205289) has the molecular formula C72H135NO5 and a molecular weight of 1094.87 g/mol. Its IUPAC name is [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 138205289
• Molecular Formula: C72H135NO5
• Molecular Weight: 1094.87 g/mol
• Exact Mass: 1094.03
• IUPAC Name: [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C72H135NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-27-30-33-37-40-44-48-52-56-60-64-70(75)69(68-74)73-71(76)65-61-57-53-49-45-41-38-34-31-28-25-23-26-29-32-35-39-43-47-51-55-59-63-67-78-72(77)66-62-58-54-50-46-42-36-18-16-14-12-10-8-6-4-2/h12,14,18,23,26,28,31,36,69-70,74-75H,3-11,13,15-17,19-22,24-25,27,29-30,32-35,37-68H2,1-2H3,(H,73,76)/b14-12-,26-23-,31-28-,36-18-
• InChIKey: LRVMZZGLCOFONT-HVJWMLOSSA-N
• XLogP: 22.48
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 65
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.87
LogP ≤ 5	22.48
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)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 138205289) is [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is LRVMZZGLCOFONT-HVJWMLOSSA-N. The full InChI is InChI=1S/C72H135NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-27-30-33-37-40-44-48-52-56-60-64-70(75)69(68-74)73-71(76)65-61-57-53-49-45-41-38-34-31-28-25-23-26-29-32-35-39-43-47-51-55-59-63-67-78-72(77)66-62-58-54-50-46-42-36-18-16-14-12-10-8-6-4-2/h12,14,18,23,26,28,31,36,69-70,74-75H,3-11,13,15-17,19-22,24-25,27,29-30,32-35,37-68H2,1-2H3,(H,73,76)/b14-12-,26-23-,31-28-,36-18-.

What are the key properties of [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-octadeca-9,12-dienoate?

[(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1094.87 g/mol, XLogP of 22.48, 65 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 138205289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).