[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate

C43H72NO9P — CID 156964981

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate (PubChem CID 156964981) has the molecular formula C43H72NO9P and a molecular weight of 778.02 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
• PubChem CID: 156964981
• Molecular Formula: C43H72NO9P
• Molecular Weight: 778.02 g/mol
• Exact Mass: 777.49
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C=C\[C@H](O)C/C=C\CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H72NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-23-27-31-35-43(47)53-41(39-52-54(48,49)51-37-36-44)38-50-42(46)34-30-26-22-20-19-21-25-29-33-40(45)32-28-24-10-8-6-4-2/h5,7,11-12,14-15,20-22,24-25,28-29,33,40-41,45H,3-4,6,8-10,13,16-19,23,26-27,30-32,34-39,44H2,1-2H3,(H,48,49)/b7-5-,12-11-,15-14-,22-20-,25-21-,28-24-,33-29+/t40-,41-/m1/s1
• InChIKey: SENGLTADJCTJRU-DGCVAATISA-N
• XLogP: 10.24
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.02
LogP ≤ 5	10.24
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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate (CID 156964981) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C=C\[C@H](O)C/C=C\CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

The InChIKey is SENGLTADJCTJRU-DGCVAATISA-N. The full InChI is InChI=1S/C43H72NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-23-27-31-35-43(47)53-41(39-52-54(48,49)51-37-36-44)38-50-42(46)34-30-26-22-20-19-21-25-29-33-40(45)32-28-24-10-8-6-4-2/h5,7,11-12,14-15,20-22,24-25,28-29,33,40-41,45H,3-4,6,8-10,13,16-19,23,26-27,30-32,34-39,44H2,1-2H3,(H,48,49)/b7-5-,12-11-,15-14-,22-20-,25-21-,28-24-,33-29+/t40-,41-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate has a molecular weight of 778.02 g/mol, XLogP of 10.24, 36 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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate is sourced from PubChem (CID 156964981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).