[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

C39H72NO9P — CID 156964025

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (PubChem CID 156964025) has the molecular formula C39H72NO9P and a molecular weight of 729.98 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• PubChem CID: 156964025
• Molecular Formula: C39H72NO9P
• Molecular Weight: 729.98 g/mol
• Exact Mass: 729.49
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• SMILES: CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C39H72NO9P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-28-36(41)29-27-31-39(43)49-37(35-48-50(44,45)47-33-32-40)34-46-38(42)30-26-24-22-20-17-14-12-10-8-6-4-2/h16,18,21,23,25,28,36-37,41H,3-15,17,19-20,22,24,26-27,29-35,40H2,1-2H3,(H,44,45)/b18-16+,23-21+,28-25+/t36?,37-/m1/s1
• InChIKey: FSTTXYSRXSNXSP-JAKVYUMWSA-N
• XLogP: 9.58
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.98
LogP ≤ 5	9.58
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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (CID 156964025) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The InChIKey is FSTTXYSRXSNXSP-JAKVYUMWSA-N. The full InChI is InChI=1S/C39H72NO9P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-28-36(41)29-27-31-39(43)49-37(35-48-50(44,45)47-33-32-40)34-46-38(42)30-26-24-22-20-17-14-12-10-8-6-4-2/h16,18,21,23,25,28,36-37,41H,3-15,17,19-20,22,24,26-27,29-35,40H2,1-2H3,(H,44,45)/b18-16+,23-21+,28-25+/t36?,37-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate has a molecular weight of 729.98 g/mol, XLogP of 9.58, 36 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-tetradecanoyloxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is sourced from PubChem (CID 156964025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).