[(12Z,15Z)-26-(1,3-dihydroxynonacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-tetradec-9-enoate

C69H131NO5 — CID 138265180

About [(12Z,15Z)-26-(1,3-dihydroxynonacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-tetradec-9-enoate

[(12Z,15Z)-26-(1,3-dihydroxynonacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-tetradec-9-enoate (PubChem CID 138265180) has the molecular formula C69H131NO5 and a molecular weight of 1054.81 g/mol. Its IUPAC name is [(12Z,15Z)-26-(1,3-dihydroxynonacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-tetradec-9-enoate.

Molecular Properties

• Compound Name: [(12Z,15Z)-26-(1,3-dihydroxynonacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-tetradec-9-enoate
• PubChem CID: 138265180
• Molecular Formula: C69H131NO5
• Molecular Weight: 1054.81 g/mol
• Exact Mass: 1054.00
• IUPAC Name: [(12Z,15Z)-26-(1,3-dihydroxynonacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-tetradec-9-enoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C69H131NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-26-29-32-35-38-42-45-49-53-57-61-67(72)66(65-71)70-68(73)62-58-54-50-46-43-39-36-33-30-27-24-22-25-28-31-34-37-40-44-48-52-56-60-64-75-69(74)63-59-55-51-47-41-14-12-10-8-6-4-2/h10,12,22,25,27,30,66-67,71-72H,3-9,11,13-21,23-24,26,28-29,31-65H2,1-2H3,(H,70,73)/b12-10-,25-22-,30-27-
• InChIKey: SVBPXISJQFDHBI-QEQPESBFSA-N
• XLogP: 21.53
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 63
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.81
LogP ≤ 5	21.53
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-dihydroxynonacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-tetradec-9-enoate?

The IUPAC name of [(12Z,15Z)-26-(1,3-dihydroxynonacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-tetradec-9-enoate (CID 138265180) is [(12Z,15Z)-26-(1,3-dihydroxynonacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-tetradec-9-enoate.

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

The canonical SMILES for [(12Z,15Z)-26-(1,3-dihydroxynonacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(12Z,15Z)-26-(1,3-dihydroxynonacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-tetradec-9-enoate?

The InChIKey is SVBPXISJQFDHBI-QEQPESBFSA-N. The full InChI is InChI=1S/C69H131NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-26-29-32-35-38-42-45-49-53-57-61-67(72)66(65-71)70-68(73)62-58-54-50-46-43-39-36-33-30-27-24-22-25-28-31-34-37-40-44-48-52-56-60-64-75-69(74)63-59-55-51-47-41-14-12-10-8-6-4-2/h10,12,22,25,27,30,66-67,71-72H,3-9,11,13-21,23-24,26,28-29,31-65H2,1-2H3,(H,70,73)/b12-10-,25-22-,30-27-.

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

[(12Z,15Z)-26-(1,3-dihydroxynonacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-tetradec-9-enoate has a molecular weight of 1054.81 g/mol, XLogP of 21.53, 63 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-dihydroxynonacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 138265180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).