[(5Z,8Z,11Z,14Z)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxoicosa-5,8,11,14-tetraen-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate

C56H95NO5 — CID 164503777

About [(5Z,8Z,11Z,14Z)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxoicosa-5,8,11,14-tetraen-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate

[(5Z,8Z,11Z,14Z)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxoicosa-5,8,11,14-tetraen-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate (PubChem CID 164503777) has the molecular formula C56H95NO5 and a molecular weight of 862.38 g/mol. Its IUPAC name is [(5Z,8Z,11Z,14Z)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxoicosa-5,8,11,14-tetraen-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(5Z,8Z,11Z,14Z)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxoicosa-5,8,11,14-tetraen-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate
• PubChem CID: 164503777
• Molecular Formula: C56H95NO5
• Molecular Weight: 862.38 g/mol
• Exact Mass: 861.72
• IUPAC Name: [(5Z,8Z,11Z,14Z)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxoicosa-5,8,11,14-tetraen-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate
• SMILES: CC/C=C/C=C/C=C\C=C/CCCCCC(=O)OC(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H95NO5/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-52(62-56(61)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)50-55(60)57-53(51-58)54(59)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h9,12,15-16,18-19,21,24-25,27,29,32,34-35,41,44,52-54,58-59H,4-8,10-11,13-14,17,20,22-23,26,28,30-31,33,36-40,42-43,45-51H2,1-3H3,(H,57,60)/b12-9+,18-15+,19-16-,24-21-,27-25-,34-29-,35-32-,44-41-
• InChIKey: ZMSXYWFHCYGRIT-TUGCSQKCSA-N
• XLogP: 15.34
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 44
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.38
LogP ≤ 5	15.34
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 [(5Z,8Z,11Z,14Z)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxoicosa-5,8,11,14-tetraen-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The IUPAC name of [(5Z,8Z,11Z,14Z)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxoicosa-5,8,11,14-tetraen-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate (CID 164503777) is [(5Z,8Z,11Z,14Z)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxoicosa-5,8,11,14-tetraen-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate.

What is the SMILES notation for [(5Z,8Z,11Z,14Z)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxoicosa-5,8,11,14-tetraen-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The canonical SMILES for [(5Z,8Z,11Z,14Z)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxoicosa-5,8,11,14-tetraen-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate is CC/C=C/C=C/C=C\C=C/CCCCCC(=O)OC(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(5Z,8Z,11Z,14Z)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxoicosa-5,8,11,14-tetraen-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

The InChIKey is ZMSXYWFHCYGRIT-TUGCSQKCSA-N. The full InChI is InChI=1S/C56H95NO5/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-52(62-56(61)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)50-55(60)57-53(51-58)54(59)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h9,12,15-16,18-19,21,24-25,27,29,32,34-35,41,44,52-54,58-59H,4-8,10-11,13-14,17,20,22-23,26,28,30-31,33,36-40,42-43,45-51H2,1-3H3,(H,57,60)/b12-9+,18-15+,19-16-,24-21-,27-25-,34-29-,35-32-,44-41-.

What are the key properties of [(5Z,8Z,11Z,14Z)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxoicosa-5,8,11,14-tetraen-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate?

[(5Z,8Z,11Z,14Z)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxoicosa-5,8,11,14-tetraen-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate has a molecular weight of 862.38 g/mol, XLogP of 15.34, 44 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5Z,8Z,11Z,14Z)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxoicosa-5,8,11,14-tetraen-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate is sourced from PubChem (CID 164503777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).