[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

C39H70NO9P — CID 156964129

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (PubChem CID 156964129) has the molecular formula C39H70NO9P and a molecular weight of 727.96 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• PubChem CID: 156964129
• Molecular Formula: C39H70NO9P
• Molecular Weight: 727.96 g/mol
• Exact Mass: 727.48
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C39H70NO9P/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/h10,12,16,18,21,23,25,28,36-37,41H,3-9,11,13-15,17,19-20,22,24,26-27,29-35,40H2,1-2H3,(H,44,45)/b12-10-,18-16+,23-21+,28-25+/t36?,37-/m1/s1
• InChIKey: BKCARBIDOSYUAZ-JWGJWXLGSA-N
• XLogP: 9.35
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.96
LogP ≤ 5	9.35
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-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (CID 156964129) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-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-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The InChIKey is BKCARBIDOSYUAZ-JWGJWXLGSA-N. The full InChI is InChI=1S/C39H70NO9P/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/h10,12,16,18,21,23,25,28,36-37,41H,3-9,11,13-15,17,19-20,22,24,26-27,29-35,40H2,1-2H3,(H,44,45)/b12-10-,18-16+,23-21+,28-25+/t36?,37-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate has a molecular weight of 727.96 g/mol, XLogP of 9.35, 35 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)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is sourced from PubChem (CID 156964129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).