[(10E,13E,16E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate

C56H99NO5 — CID 164507558

About [(10E,13E,16E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate

[(10E,13E,16E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate (PubChem CID 164507558) has the molecular formula C56H99NO5 and a molecular weight of 866.41 g/mol. Its IUPAC name is [(10E,13E,16E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate.

Molecular Properties

• Compound Name: [(10E,13E,16E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate
• PubChem CID: 164507558
• Molecular Formula: C56H99NO5
• Molecular Weight: 866.41 g/mol
• Exact Mass: 865.75
• IUPAC Name: [(10E,13E,16E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCCCC(=O)OC(CCCCCC/C=C/C/C=C/C/C=C/CC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H99NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(61)62-52(47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)50-55(60)57-53(51-58)54(59)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h7-8,10-11,13,16-17,19-20,22,26,29,52-54,58-59H,4-6,9,12,14-15,18,21,23-25,27-28,30-51H2,1-3H3,(H,57,60)/b10-7+,11-8+,16-13+,20-17+,22-19+,29-26+
• InChIKey: ZUFDUAVXFPUPCB-LEVZMBJYSA-N
• XLogP: 15.79
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 46
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.41
LogP ≤ 5	15.79
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(10E,13E,16E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate?

The IUPAC name of [(10E,13E,16E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate (CID 164507558) is [(10E,13E,16E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate.

What is the SMILES notation for [(10E,13E,16E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate?

The canonical SMILES for [(10E,13E,16E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate is CC/C=C/C=C/C=C/CCCCCCCCCC(=O)OC(CCCCCC/C=C/C/C=C/C/C=C/CC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(10E,13E,16E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate?

The InChIKey is ZUFDUAVXFPUPCB-LEVZMBJYSA-N. The full InChI is InChI=1S/C56H99NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(61)62-52(47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)50-55(60)57-53(51-58)54(59)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h7-8,10-11,13,16-17,19-20,22,26,29,52-54,58-59H,4-6,9,12,14-15,18,21,23-25,27-28,30-51H2,1-3H3,(H,57,60)/b10-7+,11-8+,16-13+,20-17+,22-19+,29-26+.

What are the key properties of [(10E,13E,16E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate?

[(10E,13E,16E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate has a molecular weight of 866.41 g/mol, XLogP of 15.79, 46 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(10E,13E,16E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate is sourced from PubChem (CID 164507558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).