[(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-henicos-11-enoate

C75H143NO5 — CID 138284758

About [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-henicos-11-enoate

[(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-henicos-11-enoate (PubChem CID 138284758) has the molecular formula C75H143NO5 and a molecular weight of 1138.97 g/mol. Its IUPAC name is [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-henicos-11-enoate.

Molecular Properties

• Compound Name: [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-henicos-11-enoate
• PubChem CID: 138284758
• Molecular Formula: C75H143NO5
• Molecular Weight: 1138.97 g/mol
• Exact Mass: 1138.10
• IUPAC Name: [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-henicos-11-enoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H143NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-29-32-35-39-43-47-51-55-59-63-67-73(78)72(71-77)76-74(79)68-64-60-56-52-48-44-40-36-33-30-27-25-28-31-34-38-42-46-50-54-58-62-66-70-81-75(80)69-65-61-57-53-49-45-41-37-22-20-18-16-14-12-10-8-6-4-2/h20,22,25,28,30,33,72-73,77-78H,3-19,21,23-24,26-27,29,31-32,34-71H2,1-2H3,(H,76,79)/b22-20-,28-25-,33-30-
• InChIKey: VXPIZUJLJMQYJN-UIDFGPPXSA-N
• XLogP: 23.87
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 69
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.97
LogP ≤ 5	23.87
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] (Z)-henicos-11-enoate?

The IUPAC name of [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-henicos-11-enoate (CID 138284758) is [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-henicos-11-enoate.

What is the SMILES notation for [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-henicos-11-enoate?

The canonical SMILES for [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-henicos-11-enoate is CCCCCCCCC/C=C\CCCCCCCCCC(=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] (Z)-henicos-11-enoate?

The InChIKey is VXPIZUJLJMQYJN-UIDFGPPXSA-N. The full InChI is InChI=1S/C75H143NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-29-32-35-39-43-47-51-55-59-63-67-73(78)72(71-77)76-74(79)68-64-60-56-52-48-44-40-36-33-30-27-25-28-31-34-38-42-46-50-54-58-62-66-70-81-75(80)69-65-61-57-53-49-45-41-37-22-20-18-16-14-12-10-8-6-4-2/h20,22,25,28,30,33,72-73,77-78H,3-19,21,23-24,26-27,29,31-32,34-71H2,1-2H3,(H,76,79)/b22-20-,28-25-,33-30-.

What are the key properties of [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-henicos-11-enoate?

[(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-henicos-11-enoate has a molecular weight of 1138.97 g/mol, XLogP of 23.87, 69 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] (Z)-henicos-11-enoate is sourced from PubChem (CID 138284758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).