[(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate

C45H81O9P — CID 156968921

About [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate

[(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate (PubChem CID 156968921) has the molecular formula C45H81O9P and a molecular weight of 797.11 g/mol. Its IUPAC name is [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate
• PubChem CID: 156968921
• Molecular Formula: C45H81O9P
• Molecular Weight: 797.11 g/mol
• Exact Mass: 796.56
• IUPAC Name: [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate
• SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H81O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-27-31-35-39-45(48)54-43(41-53-55(49,50)51)40-52-44(47)38-34-30-26-24-23-25-29-33-37-42(46)36-32-28-10-8-6-4-2/h24-26,28-29,32-33,37,42-43,46H,3-23,27,30-31,34-36,38-41H2,1-2H3,(H2,49,50,51)/b26-24-,29-25-,32-28-,37-33+/t42-,43-/m1/s1
• InChIKey: RTDHMFZYYOMQQP-PJUMYMIPSA-N
• XLogP: 12.49
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.11
LogP ≤ 5	12.49
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate?

The IUPAC name of [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate (CID 156968921) is [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate.

What is the SMILES notation for [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate?

The canonical SMILES for [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate is CCCCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate?

The InChIKey is RTDHMFZYYOMQQP-PJUMYMIPSA-N. The full InChI is InChI=1S/C45H81O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-27-31-35-39-45(48)54-43(41-53-55(49,50)51)40-52-44(47)38-34-30-26-24-23-25-29-33-37-42(46)36-32-28-10-8-6-4-2/h24-26,28-29,32-33,37,42-43,46H,3-23,27,30-31,34-36,38-41H2,1-2H3,(H2,49,50,51)/b26-24-,29-25-,32-28-,37-33+/t42-,43-/m1/s1.

What are the key properties of [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate?

[(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate has a molecular weight of 797.11 g/mol, XLogP of 12.49, 40 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate is sourced from PubChem (CID 156968921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).