[(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate

C44H77O9P — CID 156968847

About [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate

[(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate (PubChem CID 156968847) has the molecular formula C44H77O9P and a molecular weight of 781.07 g/mol. Its IUPAC name is [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate
• PubChem CID: 156968847
• Molecular Formula: C44H77O9P
• Molecular Weight: 781.07 g/mol
• Exact Mass: 780.53
• IUPAC Name: [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC
• InChI: InChI=1S/C44H77O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-33-37-43(46)51-39-42(40-52-54(48,49)50)53-44(47)38-34-30-27-24-21-18-19-22-25-28-32-36-41(45)35-31-6-4-2/h18-19,24-25,27-28,32,36,42H,3-17,20-23,26,29-31,33-35,37-40H2,1-2H3,(H2,48,49,50)/b19-18-,27-24-,28-25-,36-32+/t42-/m1/s1
• InChIKey: CCIWRHRABWGXIU-BJQXZXKMSA-N
• XLogP: 12.31
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.07
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	2
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': 'Michael_acceptor_1', '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)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate?

The IUPAC name of [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate (CID 156968847) is [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate.

What is the SMILES notation for [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate?

The canonical SMILES for [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC.

What is the InChIKey of [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate?

The InChIKey is CCIWRHRABWGXIU-BJQXZXKMSA-N. The full InChI is InChI=1S/C44H77O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-33-37-43(46)51-39-42(40-52-54(48,49)50)53-44(47)38-34-30-27-24-21-18-19-22-25-28-32-36-41(45)35-31-6-4-2/h18-19,24-25,27-28,32,36,42H,3-17,20-23,26,29-31,33-35,37-40H2,1-2H3,(H2,48,49,50)/b19-18-,27-24-,28-25-,36-32+/t42-/m1/s1.

What are the key properties of [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate?

[(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate has a molecular weight of 781.07 g/mol, XLogP of 12.31, 39 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate is sourced from PubChem (CID 156968847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).