[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] docosanoate

C45H78O6 — CID 157004850

About [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] docosanoate

[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] docosanoate (PubChem CID 157004850) has the molecular formula C45H78O6 and a molecular weight of 715.11 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] docosanoate
• PubChem CID: 157004850
• Molecular Formula: C45H78O6
• Molecular Weight: 715.11 g/mol
• Exact Mass: 714.58
• IUPAC Name: [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] docosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC
• InChI: InChI=1S/C45H78O6/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-30-34-38-44(48)50-41-43(40-46)51-45(49)39-35-31-28-25-22-19-20-23-26-29-33-37-42(47)36-32-6-4-2/h19-20,25-26,28-29,33,37,43,46H,3-18,21-24,27,30-32,34-36,38-41H2,1-2H3/b20-19-,28-25-,29-26-,37-33+/t43-/m0/s1
• InChIKey: UQTCFUYQTHKJBP-PQAJROQKSA-N
• XLogP: 12.58
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.11
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] docosanoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] docosanoate (CID 157004850) is [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] docosanoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] docosanoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC.

What is the InChIKey of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] docosanoate?

The InChIKey is UQTCFUYQTHKJBP-PQAJROQKSA-N. The full InChI is InChI=1S/C45H78O6/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-30-34-38-44(48)50-41-43(40-46)51-45(49)39-35-31-28-25-22-19-20-23-26-29-33-37-42(47)36-32-6-4-2/h19-20,25-26,28-29,33,37,43,46H,3-18,21-24,27,30-32,34-36,38-41H2,1-2H3/b20-19-,28-25-,29-26-,37-33+/t43-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] docosanoate?

[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] docosanoate has a molecular weight of 715.11 g/mol, XLogP of 12.58, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] docosanoate is sourced from PubChem (CID 157004850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).