[(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate

C57H104NO9P — CID 99647627

About [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate (PubChem CID 99647627) has the molecular formula C57H104NO9P and a molecular weight of 978.43 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
• PubChem CID: 99647627
• Molecular Formula: C57H104NO9P
• Molecular Weight: 978.43 g/mol
• Exact Mass: 977.74
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H104NO9P/c1-4-7-10-13-16-19-22-25-26-27-28-31-32-35-38-41-44-47-55(59)58-50-51-65-68(62,63)66-53-54(67-57(61)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)52-64-56(60)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h16,19,25-26,28,31,35,38,54H,4-15,17-18,20-24,27,29-30,32-34,36-37,39-53H2,1-3H3,(H,58,59)(H,62,63)/b19-16-,26-25-,31-28-,38-35-/t54-/m1/s1
• InChIKey: UDUTZFFSFIYYBT-UCGORMOLSA-N
• XLogP: 16.80
• TPSA: 137.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 52
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.43
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate (CID 99647627) is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate.

What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

The InChIKey is UDUTZFFSFIYYBT-UCGORMOLSA-N. The full InChI is InChI=1S/C57H104NO9P/c1-4-7-10-13-16-19-22-25-26-27-28-31-32-35-38-41-44-47-55(59)58-50-51-65-68(62,63)66-53-54(67-57(61)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)52-64-56(60)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h16,19,25-26,28,31,35,38,54H,4-15,17-18,20-24,27,29-30,32-34,36-37,39-53H2,1-3H3,(H,58,59)(H,62,63)/b19-16-,26-25-,31-28-,38-35-/t54-/m1/s1.

What are the key properties of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate has a molecular weight of 978.43 g/mol, XLogP of 16.80, 52 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate is sourced from PubChem (CID 99647627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).