[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

C39H66NO9P — CID 156964098

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (PubChem CID 156964098) has the molecular formula C39H66NO9P and a molecular weight of 723.93 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• PubChem CID: 156964098
• Molecular Formula: C39H66NO9P
• Molecular Weight: 723.93 g/mol
• Exact Mass: 723.45
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C39H66NO9P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-28-36(41)29-27-31-38(42)46-34-37(35-48-50(44,45)47-33-32-40)49-39(43)30-26-24-22-20-17-14-12-10-8-6-4-2/h5,7,10-13,16,18,21,23,25,28,36-37,41H,3-4,6,8-9,14-15,17,19-20,22,24,26-27,29-35,40H2,1-2H3,(H,44,45)/b7-5-,12-10-,13-11-,18-16-,23-21-,28-25+/t36?,37-/m1/s1
• InChIKey: YCMZMVKMFXAIQU-XTJVHAHWSA-N
• XLogP: 8.90
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.93
LogP ≤ 5	8.90
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (CID 156964098) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The InChIKey is YCMZMVKMFXAIQU-XTJVHAHWSA-N. The full InChI is InChI=1S/C39H66NO9P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-28-36(41)29-27-31-38(42)46-34-37(35-48-50(44,45)47-33-32-40)49-39(43)30-26-24-22-20-17-14-12-10-8-6-4-2/h5,7,10-13,16,18,21,23,25,28,36-37,41H,3-4,6,8-9,14-15,17,19-20,22,24,26-27,29-35,40H2,1-2H3,(H,44,45)/b7-5-,12-10-,13-11-,18-16-,23-21-,28-25+/t36?,37-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate has a molecular weight of 723.93 g/mol, XLogP of 8.90, 33 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is sourced from PubChem (CID 156964098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).