[38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriacontyl] (11Z,14Z)-henicosa-11,14-dienoate

C84H163NO5 — CID 138122703

About [38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriacontyl] (11Z,14Z)-henicosa-11,14-dienoate

[38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriacontyl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 138122703) has the molecular formula C84H163NO5 and a molecular weight of 1267.23 g/mol. Its IUPAC name is [38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriacontyl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriacontyl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 138122703
• Molecular Formula: C84H163NO5
• Molecular Weight: 1267.23 g/mol
• Exact Mass: 1266.25
• IUPAC Name: [38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriacontyl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C84H163NO5/c1-3-5-7-9-11-13-15-17-19-21-23-41-44-48-52-56-60-64-68-72-76-82(87)81(80-86)85-83(88)77-73-69-65-61-57-53-49-45-42-39-37-35-33-31-29-27-25-24-26-28-30-32-34-36-38-40-43-47-51-55-59-63-67-71-75-79-90-84(89)78-74-70-66-62-58-54-50-46-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,81-82,86-87H,3-13,15,17-19,21,23-80H2,1-2H3,(H,85,88)/b16-14-,22-20-
• InChIKey: AVPZONGEXCZELS-DYMXKLMASA-N
• XLogP: 27.61
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 79
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1267.23
LogP ≤ 5	27.61
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 [38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriacontyl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriacontyl] (11Z,14Z)-henicosa-11,14-dienoate (CID 138122703) is [38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriacontyl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriacontyl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriacontyl] (11Z,14Z)-henicosa-11,14-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriacontyl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is AVPZONGEXCZELS-DYMXKLMASA-N. The full InChI is InChI=1S/C84H163NO5/c1-3-5-7-9-11-13-15-17-19-21-23-41-44-48-52-56-60-64-68-72-76-82(87)81(80-86)85-83(88)77-73-69-65-61-57-53-49-45-42-39-37-35-33-31-29-27-25-24-26-28-30-32-34-36-38-40-43-47-51-55-59-63-67-71-75-79-90-84(89)78-74-70-66-62-58-54-50-46-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,81-82,86-87H,3-13,15,17-19,21,23-80H2,1-2H3,(H,85,88)/b16-14-,22-20-.

What are the key properties of [38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriacontyl] (11Z,14Z)-henicosa-11,14-dienoate?

[38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriacontyl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 1267.23 g/mol, XLogP of 27.61, 79 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriacontyl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 138122703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).