[(Z)-25-(1,3-dihydroxyoctacosan-2-ylamino)-25-oxopentacos-14-enyl] (11Z,14Z)-icosa-11,14-dienoate

C73H139NO5 — CID 138190603

About [(Z)-25-(1,3-dihydroxyoctacosan-2-ylamino)-25-oxopentacos-14-enyl] (11Z,14Z)-icosa-11,14-dienoate

[(Z)-25-(1,3-dihydroxyoctacosan-2-ylamino)-25-oxopentacos-14-enyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 138190603) has the molecular formula C73H139NO5 and a molecular weight of 1110.92 g/mol. Its IUPAC name is [(Z)-25-(1,3-dihydroxyoctacosan-2-ylamino)-25-oxopentacos-14-enyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(Z)-25-(1,3-dihydroxyoctacosan-2-ylamino)-25-oxopentacos-14-enyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 138190603
• Molecular Formula: C73H139NO5
• Molecular Weight: 1110.92 g/mol
• Exact Mass: 1110.07
• IUPAC Name: [(Z)-25-(1,3-dihydroxyoctacosan-2-ylamino)-25-oxopentacos-14-enyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H139NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-27-30-34-37-41-45-49-53-57-61-65-71(76)70(69-75)74-72(77)66-62-58-54-50-46-42-38-35-31-28-25-26-29-32-36-40-44-48-52-56-60-64-68-79-73(78)67-63-59-55-51-47-43-39-33-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,28,31,70-71,75-76H,3-11,13,15-17,19,21-27,29-30,32-69H2,1-2H3,(H,74,77)/b14-12-,20-18-,31-28-
• InChIKey: JYAZFVXZUYDMLN-VQSBKHFWSA-N
• XLogP: 23.09
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 67
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.92
LogP ≤ 5	23.09
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 [(Z)-25-(1,3-dihydroxyoctacosan-2-ylamino)-25-oxopentacos-14-enyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [(Z)-25-(1,3-dihydroxyoctacosan-2-ylamino)-25-oxopentacos-14-enyl] (11Z,14Z)-icosa-11,14-dienoate (CID 138190603) is [(Z)-25-(1,3-dihydroxyoctacosan-2-ylamino)-25-oxopentacos-14-enyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [(Z)-25-(1,3-dihydroxyoctacosan-2-ylamino)-25-oxopentacos-14-enyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [(Z)-25-(1,3-dihydroxyoctacosan-2-ylamino)-25-oxopentacos-14-enyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(Z)-25-(1,3-dihydroxyoctacosan-2-ylamino)-25-oxopentacos-14-enyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is JYAZFVXZUYDMLN-VQSBKHFWSA-N. The full InChI is InChI=1S/C73H139NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-27-30-34-37-41-45-49-53-57-61-65-71(76)70(69-75)74-72(77)66-62-58-54-50-46-42-38-35-31-28-25-26-29-32-36-40-44-48-52-56-60-64-68-79-73(78)67-63-59-55-51-47-43-39-33-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,28,31,70-71,75-76H,3-11,13,15-17,19,21-27,29-30,32-69H2,1-2H3,(H,74,77)/b14-12-,20-18-,31-28-.

What are the key properties of [(Z)-25-(1,3-dihydroxyoctacosan-2-ylamino)-25-oxopentacos-14-enyl] (11Z,14Z)-icosa-11,14-dienoate?

[(Z)-25-(1,3-dihydroxyoctacosan-2-ylamino)-25-oxopentacos-14-enyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 1110.92 g/mol, XLogP of 23.09, 67 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-25-(1,3-dihydroxyoctacosan-2-ylamino)-25-oxopentacos-14-enyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 138190603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).