[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C42H69NO4 — CID 71768161

About [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 71768161) has the molecular formula C42H69NO4 and a molecular weight of 652.02 g/mol. Its IUPAC name is [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 71768161
• Molecular Formula: C42H69NO4
• Molecular Weight: 652.02 g/mol
• Exact Mass: 651.52
• IUPAC Name: [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](NC(C)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C42H69NO4/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-42(46)47-38-40(43-39(3)44)41(45)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21-22,25,27,31,33-34,36,40-41,45H,4-5,7,9-11,13,15-17,20,23-24,26,28-30,32,35,37-38H2,1-3H3,(H,43,44)/b8-6-,14-12-,19-18-,22-21-,27-25-,33-31-,36-34+/t40-,41+/m0/s1
• InChIKey: CBCJAPNRANPOIX-GRUWYVAUSA-N
• XLogP: 11.13
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.02
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 71768161) is [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](NC(C)=O)[C@H](O)/C=C/CCCCCCCCCCCCC.

What is the InChIKey of [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is CBCJAPNRANPOIX-GRUWYVAUSA-N. The full InChI is InChI=1S/C42H69NO4/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-42(46)47-38-40(43-39(3)44)41(45)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21-22,25,27,31,33-34,36,40-41,45H,4-5,7,9-11,13,15-17,20,23-24,26,28-30,32,35,37-38H2,1-3H3,(H,43,44)/b8-6-,14-12-,19-18-,22-21-,27-25-,33-31-,36-34+/t40-,41+/m0/s1.

What are the key properties of [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 652.02 g/mol, XLogP of 11.13, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 71768161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).