[(2S)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hydroxypropan-2-yl] docosanoate

C45H80O7 — CID 157004903

About [(2S)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hydroxypropan-2-yl] docosanoate

[(2S)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hydroxypropan-2-yl] docosanoate (PubChem CID 157004903) has the molecular formula C45H80O7 and a molecular weight of 733.13 g/mol. Its IUPAC name is [(2S)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hydroxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hydroxypropan-2-yl] docosanoate
• PubChem CID: 157004903
• Molecular Formula: C45H80O7
• Molecular Weight: 733.13 g/mol
• Exact Mass: 732.59
• IUPAC Name: [(2S)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hydroxypropan-2-yl] docosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H80O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-37-45(50)52-41(39-46)40-51-44(49)38-34-36-43(48)42(47)35-32-30-28-26-24-16-14-12-10-8-6-4-2/h6,8,12,14,24,26,30,32,41-43,46-48H,3-5,7,9-11,13,15-23,25,27-29,31,33-40H2,1-2H3/b8-6-,14-12-,26-24-,32-30-/t41-,42-,43-/m0/s1
• InChIKey: AWSOZYHYSAHZMU-HQAZBXAQSA-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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hydroxypropan-2-yl] docosanoate?

The IUPAC name of [(2S)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hydroxypropan-2-yl] docosanoate (CID 157004903) is [(2S)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hydroxypropan-2-yl] docosanoate.

What is the SMILES notation for [(2S)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hydroxypropan-2-yl] docosanoate?

The canonical SMILES for [(2S)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hydroxypropan-2-yl] docosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hydroxypropan-2-yl] docosanoate?

The InChIKey is AWSOZYHYSAHZMU-HQAZBXAQSA-N. The full InChI is InChI=1S/C45H80O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-37-45(50)52-41(39-46)40-51-44(49)38-34-36-43(48)42(47)35-32-30-28-26-24-16-14-12-10-8-6-4-2/h6,8,12,14,24,26,30,32,41-43,46-48H,3-5,7,9-11,13,15-23,25,27-29,31,33-40H2,1-2H3/b8-6-,14-12-,26-24-,32-30-/t41-,42-,43-/m0/s1.

What are the key properties of [(2S)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hydroxypropan-2-yl] docosanoate?

[(2S)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hydroxypropan-2-yl] 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 [(2S)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hydroxypropan-2-yl] docosanoate is sourced from PubChem (CID 157004903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).