[3-[(2-acetyloxybenzoyl)amino]-2-docosa-4,7,10,13,16,19-hexaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate

C56H75NO7 — CID 72539738

About [3-[(2-acetyloxybenzoyl)amino]-2-docosa-4,7,10,13,16,19-hexaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate

[3-[(2-acetyloxybenzoyl)amino]-2-docosa-4,7,10,13,16,19-hexaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 72539738) has the molecular formula C56H75NO7 and a molecular weight of 874.22 g/mol. Its IUPAC name is [3-[(2-acetyloxybenzoyl)amino]-2-docosa-4,7,10,13,16,19-hexaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [3-[(2-acetyloxybenzoyl)amino]-2-docosa-4,7,10,13,16,19-hexaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 72539738
• Molecular Formula: C56H75NO7
• Molecular Weight: 874.22 g/mol
• Exact Mass: 873.55
• IUPAC Name: [3-[(2-acetyloxybenzoyl)amino]-2-docosa-4,7,10,13,16,19-hexaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(CNC(=O)c1ccccc1OC(C)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
• InChI: InChI=1S/C56H75NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46-54(59)62-49-51(48-57-56(61)52-44-42-43-45-53(52)63-50(3)58)64-55(60)47-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,24-27,30-33,36-39,42-45,51H,4-5,10-11,16-17,22-23,28-29,34-35,40-41,46-49H2,1-3H3,(H,57,61)
• InChIKey: FSMGWZYWRVEXPG-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.22
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(2-acetyloxybenzoyl)amino]-2-docosa-4,7,10,13,16,19-hexaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [3-[(2-acetyloxybenzoyl)amino]-2-docosa-4,7,10,13,16,19-hexaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate (CID 72539738) is [3-[(2-acetyloxybenzoyl)amino]-2-docosa-4,7,10,13,16,19-hexaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [3-[(2-acetyloxybenzoyl)amino]-2-docosa-4,7,10,13,16,19-hexaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [3-[(2-acetyloxybenzoyl)amino]-2-docosa-4,7,10,13,16,19-hexaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(CNC(=O)c1ccccc1OC(C)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC.

What is the InChIKey of [3-[(2-acetyloxybenzoyl)amino]-2-docosa-4,7,10,13,16,19-hexaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is FSMGWZYWRVEXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H75NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46-54(59)62-49-51(48-57-56(61)52-44-42-43-45-53(52)63-50(3)58)64-55(60)47-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,24-27,30-33,36-39,42-45,51H,4-5,10-11,16-17,22-23,28-29,34-35,40-41,46-49H2,1-3H3,(H,57,61).

What are the key properties of [3-[(2-acetyloxybenzoyl)amino]-2-docosa-4,7,10,13,16,19-hexaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate?

[3-[(2-acetyloxybenzoyl)amino]-2-docosa-4,7,10,13,16,19-hexaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 874.22 g/mol, XLogP of 13.75, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-acetyloxybenzoyl)amino]-2-docosa-4,7,10,13,16,19-hexaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 72539738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).