[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate

C45H80O6 — CID 157004764

About [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate

[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate (PubChem CID 157004764) has the molecular formula C45H80O6 and a molecular weight of 717.13 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate
• PubChem CID: 157004764
• Molecular Formula: C45H80O6
• Molecular Weight: 717.13 g/mol
• Exact Mass: 716.60
• IUPAC Name: [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO
• InChI: InChI=1S/C45H80O6/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-23-26-29-32-35-38-44(48)50-41-43(47)42-51-45(49)39-36-33-30-27-24-21-18-15-13-16-19-22-25-28-31-34-37-40-46/h13,16,18,21-22,25,27,30,43,46-47H,2-12,14-15,17,19-20,23-24,26,28-29,31-42H2,1H3/b16-13-,21-18-,25-22-,30-27-/t43-/m1/s1
• InChIKey: GHNRLJQXXZKUQM-CUNPIDHTSA-N
• XLogP: 12.37
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.13
LogP ≤ 5	12.37
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate?

The IUPAC name of [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate (CID 157004764) is [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO.

What is the InChIKey of [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate?

The InChIKey is GHNRLJQXXZKUQM-CUNPIDHTSA-N. The full InChI is InChI=1S/C45H80O6/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-23-26-29-32-35-38-44(48)50-41-43(47)42-51-45(49)39-36-33-30-27-24-21-18-15-13-16-19-22-25-28-31-34-37-40-46/h13,16,18,21-22,25,27,30,43,46-47H,2-12,14-15,17,19-20,23-24,26,28-29,31-42H2,1H3/b16-13-,21-18-,25-22-,30-27-/t43-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate?

[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate has a molecular weight of 717.13 g/mol, XLogP of 12.37, 39 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)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate is sourced from PubChem (CID 157004764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).