[(12Z,15Z)-28-(1,3-dihydroxyheptacosan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate

C75H141NO5 — CID 138125570

About [(12Z,15Z)-28-(1,3-dihydroxyheptacosan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate

[(12Z,15Z)-28-(1,3-dihydroxyheptacosan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 138125570) has the molecular formula C75H141NO5 and a molecular weight of 1136.95 g/mol. Its IUPAC name is [(12Z,15Z)-28-(1,3-dihydroxyheptacosan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(12Z,15Z)-28-(1,3-dihydroxyheptacosan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 138125570
• Molecular Formula: C75H141NO5
• Molecular Weight: 1136.95 g/mol
• Exact Mass: 1136.08
• IUPAC Name: [(12Z,15Z)-28-(1,3-dihydroxyheptacosan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H141NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-29-32-36-39-43-47-51-55-59-63-67-73(78)72(71-77)76-74(79)68-64-60-56-52-48-44-40-37-33-30-27-25-24-26-28-31-34-38-42-46-50-54-58-62-66-70-81-75(80)69-65-61-57-53-49-45-41-35-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25-28,72-73,77-78H,3-11,13,15-17,19,21-24,29-71H2,1-2H3,(H,76,79)/b14-12-,20-18-,27-25-,28-26-
• InChIKey: BEMOVXKWJKHANQ-BDEYKREJSA-N
• XLogP: 23.65
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 68
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1136.95
LogP ≤ 5	23.65
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)-28-(1,3-dihydroxyheptacosan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [(12Z,15Z)-28-(1,3-dihydroxyheptacosan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate (CID 138125570) is [(12Z,15Z)-28-(1,3-dihydroxyheptacosan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [(12Z,15Z)-28-(1,3-dihydroxyheptacosan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [(12Z,15Z)-28-(1,3-dihydroxyheptacosan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(12Z,15Z)-28-(1,3-dihydroxyheptacosan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is BEMOVXKWJKHANQ-BDEYKREJSA-N. The full InChI is InChI=1S/C75H141NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-29-32-36-39-43-47-51-55-59-63-67-73(78)72(71-77)76-74(79)68-64-60-56-52-48-44-40-37-33-30-27-25-24-26-28-31-34-38-42-46-50-54-58-62-66-70-81-75(80)69-65-61-57-53-49-45-41-35-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25-28,72-73,77-78H,3-11,13,15-17,19,21-24,29-71H2,1-2H3,(H,76,79)/b14-12-,20-18-,27-25-,28-26-.

What are the key properties of [(12Z,15Z)-28-(1,3-dihydroxyheptacosan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate?

[(12Z,15Z)-28-(1,3-dihydroxyheptacosan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 1136.95 g/mol, XLogP of 23.65, 68 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(12Z,15Z)-28-(1,3-dihydroxyheptacosan-2-ylamino)-28-oxooctacosa-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 138125570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).