[(2R)-1-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate

C44H77O9P — CID 156971661

About [(2R)-1-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate

[(2R)-1-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate (PubChem CID 156971661) has the molecular formula C44H77O9P and a molecular weight of 781.07 g/mol. Its IUPAC name is [(2R)-1-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate
• PubChem CID: 156971661
• Molecular Formula: C44H77O9P
• Molecular Weight: 781.07 g/mol
• Exact Mass: 780.53
• IUPAC Name: [(2R)-1-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate
• SMILES: CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C44H77O9P/c1-4-5-34-41(45)35-30-26-22-18-14-11-12-15-19-23-27-31-36-43(46)51-38-42(39-52-54(48,49)50)53-44(47)37-32-28-24-20-16-10-8-6-7-9-13-17-21-25-29-33-40(2)3/h5,11-12,18-19,22-23,26,30,34,40-42,45H,4,6-10,13-17,20-21,24-25,27-29,31-33,35-39H2,1-3H3,(H2,48,49,50)/b12-11-,22-18-,23-19-,30-26+,34-5-/t41?,42-/m1/s1
• InChIKey: SOJHNKBBAYKBDZ-RAQCXVLSSA-N
• XLogP: 11.73
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.07
LogP ≤ 5	11.73
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,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate?

The IUPAC name of [(2R)-1-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate (CID 156971661) is [(2R)-1-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate.

What is the SMILES notation for [(2R)-1-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate?

The canonical SMILES for [(2R)-1-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate is CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate?

The InChIKey is SOJHNKBBAYKBDZ-RAQCXVLSSA-N. The full InChI is InChI=1S/C44H77O9P/c1-4-5-34-41(45)35-30-26-22-18-14-11-12-15-19-23-27-31-36-43(46)51-38-42(39-52-54(48,49)50)53-44(47)37-32-28-24-20-16-10-8-6-7-9-13-17-21-25-29-33-40(2)3/h5,11-12,18-19,22-23,26,30,34,40-42,45H,4,6-10,13-17,20-21,24-25,27-29,31-33,35-39H2,1-3H3,(H2,48,49,50)/b12-11-,22-18-,23-19-,30-26+,34-5-/t41?,42-/m1/s1.

What are the key properties of [(2R)-1-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate?

[(2R)-1-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate has a molecular weight of 781.07 g/mol, XLogP of 11.73, 37 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate is sourced from PubChem (CID 156971661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).