4-[[2-(2-acetyloxybenzoyl)oxybenzoyl]amino]-5-icosa-5,8,11,14,17-pentaenoyloxy-5-oxopentanoic acid

C41H47NO10 — CID 123406968

About 4-[[2-(2-acetyloxybenzoyl)oxybenzoyl]amino]-5-icosa-5,8,11,14,17-pentaenoyloxy-5-oxopentanoic acid

4-[[2-(2-acetyloxybenzoyl)oxybenzoyl]amino]-5-icosa-5,8,11,14,17-pentaenoyloxy-5-oxopentanoic acid (PubChem CID 123406968) has the molecular formula C41H47NO10 and a molecular weight of 713.82 g/mol. Its IUPAC name is 4-[[2-(2-acetyloxybenzoyl)oxybenzoyl]amino]-5-icosa-5,8,11,14,17-pentaenoyloxy-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-(2-acetyloxybenzoyl)oxybenzoyl]amino]-5-icosa-5,8,11,14,17-pentaenoyloxy-5-oxopentanoic acid
• PubChem CID: 123406968
• Molecular Formula: C41H47NO10
• Molecular Weight: 713.82 g/mol
• Exact Mass: 713.32
• IUPAC Name: 4-[[2-(2-acetyloxybenzoyl)oxybenzoyl]amino]-5-icosa-5,8,11,14,17-pentaenoyloxy-5-oxopentanoic acid
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(=O)C(CCC(=O)O)NC(=O)c1ccccc1OC(=O)c1ccccc1OC(C)=O
• InChI: InChI=1S/C41H47NO10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-38(46)52-41(49)34(29-30-37(44)45)42-39(47)32-24-20-22-26-35(32)51-40(48)33-25-21-23-27-36(33)50-31(2)43/h4-5,7-8,10-11,13-14,16-17,20-27,34H,3,6,9,12,15,18-19,28-30H2,1-2H3,(H,42,47)(H,44,45)
• InChIKey: IPOWNJZBGFUBKQ-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 162.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.82
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-acetyloxybenzoyl)oxybenzoyl]amino]-5-icosa-5,8,11,14,17-pentaenoyloxy-5-oxopentanoic acid?

The IUPAC name of 4-[[2-(2-acetyloxybenzoyl)oxybenzoyl]amino]-5-icosa-5,8,11,14,17-pentaenoyloxy-5-oxopentanoic acid (CID 123406968) is 4-[[2-(2-acetyloxybenzoyl)oxybenzoyl]amino]-5-icosa-5,8,11,14,17-pentaenoyloxy-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-(2-acetyloxybenzoyl)oxybenzoyl]amino]-5-icosa-5,8,11,14,17-pentaenoyloxy-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-(2-acetyloxybenzoyl)oxybenzoyl]amino]-5-icosa-5,8,11,14,17-pentaenoyloxy-5-oxopentanoic acid is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(=O)C(CCC(=O)O)NC(=O)c1ccccc1OC(=O)c1ccccc1OC(C)=O.

What is the InChIKey of 4-[[2-(2-acetyloxybenzoyl)oxybenzoyl]amino]-5-icosa-5,8,11,14,17-pentaenoyloxy-5-oxopentanoic acid?

The InChIKey is IPOWNJZBGFUBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47NO10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-38(46)52-41(49)34(29-30-37(44)45)42-39(47)32-24-20-22-26-35(32)51-40(48)33-25-21-23-27-36(33)50-31(2)43/h4-5,7-8,10-11,13-14,16-17,20-27,34H,3,6,9,12,15,18-19,28-30H2,1-2H3,(H,42,47)(H,44,45).

What are the key properties of 4-[[2-(2-acetyloxybenzoyl)oxybenzoyl]amino]-5-icosa-5,8,11,14,17-pentaenoyloxy-5-oxopentanoic acid?

4-[[2-(2-acetyloxybenzoyl)oxybenzoyl]amino]-5-icosa-5,8,11,14,17-pentaenoyloxy-5-oxopentanoic acid has a molecular weight of 713.82 g/mol, XLogP of 7.79, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2-acetyloxybenzoyl)oxybenzoyl]amino]-5-icosa-5,8,11,14,17-pentaenoyloxy-5-oxopentanoic acid is sourced from PubChem (CID 123406968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).