[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C43H74NO9P — CID 156965747

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 156965747) has the molecular formula C43H74NO9P and a molecular weight of 780.04 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 156965747
• Molecular Formula: C43H74NO9P
• Molecular Weight: 780.04 g/mol
• Exact Mass: 779.51
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCC1OC1C/C=C\CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H74NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-30-34-43(46)52-39(38-51-54(47,48)50-36-35-44)37-49-42(45)33-29-26-22-24-28-32-41-40(53-41)31-27-23-10-8-6-4-2/h11-12,14-15,17-18,20-21,23,27,39-41H,3-10,13,16,19,22,24-26,28-38,44H2,1-2H3,(H,47,48)/b12-11-,15-14-,18-17-,21-20-,27-23-/t39-,40?,41?/m1/s1
• InChIKey: CLIHPKSCAWRNOT-FFURDIABSA-N
• XLogP: 10.70
• TPSA: 146.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.04
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	2
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 156965747) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCC1OC1C/C=C\CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is CLIHPKSCAWRNOT-FFURDIABSA-N. The full InChI is InChI=1S/C43H74NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-30-34-43(46)52-39(38-51-54(47,48)50-36-35-44)37-49-42(45)33-29-26-22-24-28-32-41-40(53-41)31-27-23-10-8-6-4-2/h11-12,14-15,17-18,20-21,23,27,39-41H,3-10,13,16,19,22,24-26,28-38,44H2,1-2H3,(H,47,48)/b12-11-,15-14-,18-17-,21-20-,27-23-/t39-,40?,41?/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 780.04 g/mol, XLogP of 10.70, 37 rotatable bonds, 2 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-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156965747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).