[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] docosanoate

C45H78O6 — CID 157004876

About [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] docosanoate

[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] docosanoate (PubChem CID 157004876) has the molecular formula C45H78O6 and a molecular weight of 715.11 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] docosanoate
• PubChem CID: 157004876
• Molecular Formula: C45H78O6
• Molecular Weight: 715.11 g/mol
• Exact Mass: 714.58
• IUPAC Name: [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] docosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC
• InChI: InChI=1S/C45H78O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-35-38-44(48)50-40-43(47)41-51-45(49)39-36-33-30-27-24-21-18-17-19-22-25-28-31-34-37-42(46)4-2/h18-19,21-22,27-28,30-31,34,37,42-43,46-47H,3-17,20,23-26,29,32-33,35-36,38-41H2,1-2H3/b21-18-,22-19-,30-27-,31-28-,37-34+/t42-,43+/m0/s1
• InChIKey: SSAIEWBSVZHPSS-LZCCNFHCSA-N
• XLogP: 12.15
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.11
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	2
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] docosanoate?

The IUPAC name of [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] docosanoate (CID 157004876) is [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] docosanoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] docosanoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC.

What is the InChIKey of [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] docosanoate?

The InChIKey is SSAIEWBSVZHPSS-LZCCNFHCSA-N. The full InChI is InChI=1S/C45H78O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-35-38-44(48)50-40-43(47)41-51-45(49)39-36-33-30-27-24-21-18-17-19-22-25-28-31-34-37-42(46)4-2/h18-19,21-22,27-28,30-31,34,37,42-43,46-47H,3-17,20,23-26,29,32-33,35-36,38-41H2,1-2H3/b21-18-,22-19-,30-27-,31-28-,37-34+/t42-,43+/m0/s1.

What are the key properties of [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] docosanoate?

[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] docosanoate has a molecular weight of 715.11 g/mol, XLogP of 12.15, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] docosanoate is sourced from PubChem (CID 157004876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).