[(Z)-29-(1,3-dihydroxyheptacosan-2-ylamino)-29-oxononacos-15-enyl] (11Z,14Z)-icosa-11,14-dienoate

C76H145NO5 — CID 138292015

About [(Z)-29-(1,3-dihydroxyheptacosan-2-ylamino)-29-oxononacos-15-enyl] (11Z,14Z)-icosa-11,14-dienoate

[(Z)-29-(1,3-dihydroxyheptacosan-2-ylamino)-29-oxononacos-15-enyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 138292015) has the molecular formula C76H145NO5 and a molecular weight of 1153.00 g/mol. Its IUPAC name is [(Z)-29-(1,3-dihydroxyheptacosan-2-ylamino)-29-oxononacos-15-enyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(Z)-29-(1,3-dihydroxyheptacosan-2-ylamino)-29-oxononacos-15-enyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 138292015
• Molecular Formula: C76H145NO5
• Molecular Weight: 1153.00 g/mol
• Exact Mass: 1152.11
• IUPAC Name: [(Z)-29-(1,3-dihydroxyheptacosan-2-ylamino)-29-oxononacos-15-enyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H145NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-30-33-37-40-44-48-52-56-60-64-68-74(79)73(72-78)77-75(80)69-65-61-57-53-49-45-41-38-34-31-28-26-24-25-27-29-32-35-39-43-47-51-55-59-63-67-71-82-76(81)70-66-62-58-54-50-46-42-36-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,73-74,78-79H,3-11,13,15-17,19,21-23,25,27-72H2,1-2H3,(H,77,80)/b14-12-,20-18-,26-24-
• InChIKey: WUMAUHGBFWKQFN-CUCNVNPDSA-N
• XLogP: 24.26
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 70
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.00
LogP ≤ 5	24.26
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)-29-(1,3-dihydroxyheptacosan-2-ylamino)-29-oxononacos-15-enyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [(Z)-29-(1,3-dihydroxyheptacosan-2-ylamino)-29-oxononacos-15-enyl] (11Z,14Z)-icosa-11,14-dienoate (CID 138292015) is [(Z)-29-(1,3-dihydroxyheptacosan-2-ylamino)-29-oxononacos-15-enyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [(Z)-29-(1,3-dihydroxyheptacosan-2-ylamino)-29-oxononacos-15-enyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [(Z)-29-(1,3-dihydroxyheptacosan-2-ylamino)-29-oxononacos-15-enyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(Z)-29-(1,3-dihydroxyheptacosan-2-ylamino)-29-oxononacos-15-enyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is WUMAUHGBFWKQFN-CUCNVNPDSA-N. The full InChI is InChI=1S/C76H145NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-30-33-37-40-44-48-52-56-60-64-68-74(79)73(72-78)77-75(80)69-65-61-57-53-49-45-41-38-34-31-28-26-24-25-27-29-32-35-39-43-47-51-55-59-63-67-71-82-76(81)70-66-62-58-54-50-46-42-36-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,73-74,78-79H,3-11,13,15-17,19,21-23,25,27-72H2,1-2H3,(H,77,80)/b14-12-,20-18-,26-24-.

What are the key properties of [(Z)-29-(1,3-dihydroxyheptacosan-2-ylamino)-29-oxononacos-15-enyl] (11Z,14Z)-icosa-11,14-dienoate?

[(Z)-29-(1,3-dihydroxyheptacosan-2-ylamino)-29-oxononacos-15-enyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 1153.00 g/mol, XLogP of 24.26, 70 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-29-(1,3-dihydroxyheptacosan-2-ylamino)-29-oxononacos-15-enyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 138292015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).