[(9Z,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohexadeca-9,11,13-trien-3-yl] (9E,11E,13E)-henicosa-9,11,13-trienoate

C59H105NO5 — CID 164506404

About [(9Z,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohexadeca-9,11,13-trien-3-yl] (9E,11E,13E)-henicosa-9,11,13-trienoate

[(9Z,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohexadeca-9,11,13-trien-3-yl] (9E,11E,13E)-henicosa-9,11,13-trienoate (PubChem CID 164506404) has the molecular formula C59H105NO5 and a molecular weight of 908.49 g/mol. Its IUPAC name is [(9Z,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohexadeca-9,11,13-trien-3-yl] (9E,11E,13E)-henicosa-9,11,13-trienoate.

Molecular Properties

• Compound Name: [(9Z,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohexadeca-9,11,13-trien-3-yl] (9E,11E,13E)-henicosa-9,11,13-trienoate
• PubChem CID: 164506404
• Molecular Formula: C59H105NO5
• Molecular Weight: 908.49 g/mol
• Exact Mass: 907.80
• IUPAC Name: [(9Z,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohexadeca-9,11,13-trien-3-yl] (9E,11E,13E)-henicosa-9,11,13-trienoate
• SMILES: CC/C=C/C=C/C=C\CCCCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/C=C/C=C/CCCCCCC
• InChI: InChI=1S/C59H105NO5/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-46-49-52-59(64)65-55(50-47-44-41-38-35-21-18-15-12-9-6-3)53-58(63)60-56(54-61)57(62)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h9,12,15,18,21-22,24,26,28,30,32,35,55-57,61-62H,4-8,10-11,13-14,16-17,19-20,23,25,27,29,31,33-34,36-54H2,1-3H3,(H,60,63)/b12-9+,18-15+,24-22+,28-26+,32-30+,35-21-
• InChIKey: ZRXKUEICOJDIJT-PMSUYGKNSA-N
• XLogP: 16.96
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 49
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.49
LogP ≤ 5	16.96
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9Z,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohexadeca-9,11,13-trien-3-yl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

The IUPAC name of [(9Z,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohexadeca-9,11,13-trien-3-yl] (9E,11E,13E)-henicosa-9,11,13-trienoate (CID 164506404) is [(9Z,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohexadeca-9,11,13-trien-3-yl] (9E,11E,13E)-henicosa-9,11,13-trienoate.

What is the SMILES notation for [(9Z,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohexadeca-9,11,13-trien-3-yl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

The canonical SMILES for [(9Z,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohexadeca-9,11,13-trien-3-yl] (9E,11E,13E)-henicosa-9,11,13-trienoate is CC/C=C/C=C/C=C\CCCCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/C=C/C=C/CCCCCCC.

What is the InChIKey of [(9Z,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohexadeca-9,11,13-trien-3-yl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

The InChIKey is ZRXKUEICOJDIJT-PMSUYGKNSA-N. The full InChI is InChI=1S/C59H105NO5/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-46-49-52-59(64)65-55(50-47-44-41-38-35-21-18-15-12-9-6-3)53-58(63)60-56(54-61)57(62)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h9,12,15,18,21-22,24,26,28,30,32,35,55-57,61-62H,4-8,10-11,13-14,16-17,19-20,23,25,27,29,31,33-34,36-54H2,1-3H3,(H,60,63)/b12-9+,18-15+,24-22+,28-26+,32-30+,35-21-.

What are the key properties of [(9Z,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohexadeca-9,11,13-trien-3-yl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

[(9Z,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohexadeca-9,11,13-trien-3-yl] (9E,11E,13E)-henicosa-9,11,13-trienoate has a molecular weight of 908.49 g/mol, XLogP of 16.96, 49 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(9Z,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohexadeca-9,11,13-trien-3-yl] (9E,11E,13E)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 164506404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).