[34-(1,3-dihydroxydocosan-2-ylamino)-34-oxotetratriacontyl] (11Z,14Z)-henicosa-11,14-dienoate

C77H149NO5 — CID 138219761

About [34-(1,3-dihydroxydocosan-2-ylamino)-34-oxotetratriacontyl] (11Z,14Z)-henicosa-11,14-dienoate

[34-(1,3-dihydroxydocosan-2-ylamino)-34-oxotetratriacontyl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 138219761) has the molecular formula C77H149NO5 and a molecular weight of 1169.04 g/mol. Its IUPAC name is [34-(1,3-dihydroxydocosan-2-ylamino)-34-oxotetratriacontyl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [34-(1,3-dihydroxydocosan-2-ylamino)-34-oxotetratriacontyl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 138219761
• Molecular Formula: C77H149NO5
• Molecular Weight: 1169.04 g/mol
• Exact Mass: 1168.14
• IUPAC Name: [34-(1,3-dihydroxydocosan-2-ylamino)-34-oxotetratriacontyl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C77H149NO5/c1-3-5-7-9-11-13-15-17-19-21-39-43-47-51-55-59-63-67-71-77(82)83-72-68-64-60-56-52-48-44-40-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-38-42-46-50-54-58-62-66-70-76(81)78-74(73-79)75(80)69-65-61-57-53-49-45-41-37-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,74-75,79-80H,3-12,14,16-18,20,22-73H2,1-2H3,(H,78,81)/b15-13-,21-19-
• InChIKey: NKVGMACHTQHCOP-RYKNKZFFSA-N
• XLogP: 24.88
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 72
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.04
LogP ≤ 5	24.88
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 [34-(1,3-dihydroxydocosan-2-ylamino)-34-oxotetratriacontyl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [34-(1,3-dihydroxydocosan-2-ylamino)-34-oxotetratriacontyl] (11Z,14Z)-henicosa-11,14-dienoate (CID 138219761) is [34-(1,3-dihydroxydocosan-2-ylamino)-34-oxotetratriacontyl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [34-(1,3-dihydroxydocosan-2-ylamino)-34-oxotetratriacontyl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [34-(1,3-dihydroxydocosan-2-ylamino)-34-oxotetratriacontyl] (11Z,14Z)-henicosa-11,14-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [34-(1,3-dihydroxydocosan-2-ylamino)-34-oxotetratriacontyl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is NKVGMACHTQHCOP-RYKNKZFFSA-N. The full InChI is InChI=1S/C77H149NO5/c1-3-5-7-9-11-13-15-17-19-21-39-43-47-51-55-59-63-67-71-77(82)83-72-68-64-60-56-52-48-44-40-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-38-42-46-50-54-58-62-66-70-76(81)78-74(73-79)75(80)69-65-61-57-53-49-45-41-37-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,74-75,79-80H,3-12,14,16-18,20,22-73H2,1-2H3,(H,78,81)/b15-13-,21-19-.

What are the key properties of [34-(1,3-dihydroxydocosan-2-ylamino)-34-oxotetratriacontyl] (11Z,14Z)-henicosa-11,14-dienoate?

[34-(1,3-dihydroxydocosan-2-ylamino)-34-oxotetratriacontyl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 1169.04 g/mol, XLogP of 24.88, 72 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [34-(1,3-dihydroxydocosan-2-ylamino)-34-oxotetratriacontyl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 138219761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).