[(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate

C45H79O9P — CID 156971767

About [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate

[(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate (PubChem CID 156971767) has the molecular formula C45H79O9P and a molecular weight of 795.09 g/mol. Its IUPAC name is [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate
• PubChem CID: 156971767
• Molecular Formula: C45H79O9P
• Molecular Weight: 795.09 g/mol
• Exact Mass: 794.55
• IUPAC Name: [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C45H79O9P/c1-4-5-6-7-25-30-35-42(46)36-31-26-21-18-19-22-27-32-37-44(47)52-39-43(40-53-55(49,50)51)54-45(48)38-33-28-23-17-15-13-11-9-8-10-12-14-16-20-24-29-34-41(2)3/h5-6,19,21-22,25-26,30-31,36,41-43,46H,4,7-18,20,23-24,27-29,32-35,37-40H2,1-3H3,(H2,49,50,51)/b6-5-,22-19-,26-21-,30-25-,36-31+/t42?,43-/m1/s1
• InChIKey: FMYLMMSIXSYZLO-LDNCDZEPSA-N
• XLogP: 12.12
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.09
LogP ≤ 5	12.12
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,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate?

The IUPAC name of [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate (CID 156971767) is [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate.

What is the SMILES notation for [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate?

The canonical SMILES for [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate?

The InChIKey is FMYLMMSIXSYZLO-LDNCDZEPSA-N. The full InChI is InChI=1S/C45H79O9P/c1-4-5-6-7-25-30-35-42(46)36-31-26-21-18-19-22-27-32-37-44(47)52-39-43(40-53-55(49,50)51)54-45(48)38-33-28-23-17-15-13-11-9-8-10-12-14-16-20-24-29-34-41(2)3/h5-6,19,21-22,25-26,30-31,36,41-43,46H,4,7-18,20,23-24,27-29,32-35,37-40H2,1-3H3,(H2,49,50,51)/b6-5-,22-19-,26-21-,30-25-,36-31+/t42?,43-/m1/s1.

What are the key properties of [(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate?

[(2R)-1-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate has a molecular weight of 795.09 g/mol, XLogP of 12.12, 38 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,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate is sourced from PubChem (CID 156971767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).