[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

C41H72NO9P — CID 156964346

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156964346) has the molecular formula C41H72NO9P and a molecular weight of 754.00 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156964346
• Molecular Formula: C41H72NO9P
• Molecular Weight: 754.00 g/mol
• Exact Mass: 753.49
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO
• InChI: InChI=1S/C41H72NO9P/c1-2-3-4-5-6-7-8-14-17-20-23-26-29-32-40(44)48-37-39(38-50-52(46,47)49-36-34-42)51-41(45)33-30-27-24-21-18-15-12-10-9-11-13-16-19-22-25-28-31-35-43/h7-9,11-12,15-16,19,21,24,39,43H,2-6,10,13-14,17-18,20,22-23,25-38,42H2,1H3,(H,46,47)/b8-7-,11-9-,15-12-,19-16-,24-21-/t39-/m1/s1
• InChIKey: QAGKBILNACNFNV-YKZUXFMDSA-N
• XLogP: 9.91
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.00
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (CID 156964346) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is QAGKBILNACNFNV-YKZUXFMDSA-N. The full InChI is InChI=1S/C41H72NO9P/c1-2-3-4-5-6-7-8-14-17-20-23-26-29-32-40(44)48-37-39(38-50-52(46,47)49-36-34-42)51-41(45)33-30-27-24-21-18-15-12-10-9-11-13-16-19-22-25-28-31-35-43/h7-9,11-12,15-16,19,21,24,39,43H,2-6,10,13-14,17-18,20,22-23,25-38,42H2,1H3,(H,46,47)/b8-7-,11-9-,15-12-,19-16-,24-21-/t39-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 754.00 g/mol, XLogP of 9.91, 37 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156964346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).