[(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate

C58H107NO5 — CID 164502714

About [(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate

[(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate (PubChem CID 164502714) has the molecular formula C58H107NO5 and a molecular weight of 898.50 g/mol. Its IUPAC name is [(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate.

Molecular Properties

• Compound Name: [(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate
• PubChem CID: 164502714
• Molecular Formula: C58H107NO5
• Molecular Weight: 898.50 g/mol
• Exact Mass: 897.81
• IUPAC Name: [(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate
• SMILES: CCCCC/C=C/C=C/C=C/C=C/CCCCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H107NO5/c1-4-7-10-13-16-19-22-25-28-30-31-34-37-40-43-46-49-54(64-58(63)51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)52-57(62)59-55(53-60)56(61)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,22,25,28,30-31,34,54-56,60-61H,4-15,17-18,20-21,23-24,26-27,29,32-33,35-53H2,1-3H3,(H,59,62)/b19-16+,25-22+,30-28+,34-31+
• InChIKey: ZKRRFKMGKLXHAK-SMKZJTRXSA-N
• XLogP: 17.01
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 50
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.50
LogP ≤ 5	17.01
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 [(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate?

The IUPAC name of [(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate (CID 164502714) is [(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate.

What is the SMILES notation for [(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate?

The canonical SMILES for [(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate is CCCCC/C=C/C=C/C=C/C=C/CCCCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate?

The InChIKey is ZKRRFKMGKLXHAK-SMKZJTRXSA-N. The full InChI is InChI=1S/C58H107NO5/c1-4-7-10-13-16-19-22-25-28-30-31-34-37-40-43-46-49-54(64-58(63)51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)52-57(62)59-55(53-60)56(61)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,22,25,28,30-31,34,54-56,60-61H,4-15,17-18,20-21,23-24,26-27,29,32-33,35-53H2,1-3H3,(H,59,62)/b19-16+,25-22+,30-28+,34-31+.

What are the key properties of [(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate?

[(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate has a molecular weight of 898.50 g/mol, XLogP of 17.01, 50 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate is sourced from PubChem (CID 164502714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).