[(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] docosanoate

C45H80O7 — CID 157004900

About [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] docosanoate

[(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] docosanoate (PubChem CID 157004900) has the molecular formula C45H80O7 and a molecular weight of 733.13 g/mol. Its IUPAC name is [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] docosanoate
• PubChem CID: 157004900
• Molecular Formula: C45H80O7
• Molecular Weight: 733.13 g/mol
• Exact Mass: 732.59
• IUPAC Name: [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] docosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC
• InChI: InChI=1S/C45H80O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31-37-44(49)51-39-43(48)40-52-45(50)38-32-36-42(47)35-30-26-23-21-22-25-29-34-41(46)33-28-6-4-2/h22-23,25-26,29-30,34-35,41-43,46-48H,3-21,24,27-28,31-33,36-40H2,1-2H3/b25-22-,26-23-,34-29+,35-30+/t41-,42-,43+/m0/s1
• InChIKey: MZXVGPMHLBFUNC-TWRBYZCKSA-N
• XLogP: 11.34
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.13
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] docosanoate?

The IUPAC name of [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] docosanoate (CID 157004900) is [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] docosanoate.

What is the SMILES notation for [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] docosanoate?

The canonical SMILES for [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC.

What is the InChIKey of [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] docosanoate?

The InChIKey is MZXVGPMHLBFUNC-TWRBYZCKSA-N. The full InChI is InChI=1S/C45H80O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31-37-44(49)51-39-43(48)40-52-45(50)38-32-36-42(47)35-30-26-23-21-22-25-29-34-41(46)33-28-6-4-2/h22-23,25-26,29-30,34-35,41-43,46-48H,3-21,24,27-28,31-33,36-40H2,1-2H3/b25-22-,26-23-,34-29+,35-30+/t41-,42-,43+/m0/s1.

What are the key properties of [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] docosanoate?

[(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] docosanoate has a molecular weight of 733.13 g/mol, XLogP of 11.34, 38 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] docosanoate is sourced from PubChem (CID 157004900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).