[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

C45H82NO9P — CID 156987331

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 156987331) has the molecular formula C45H82NO9P and a molecular weight of 812.12 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] (13Z,16Z)-docosa-13,16-dienoate.

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] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 156987331
• Molecular Formula: C45H82NO9P
• Molecular Weight: 812.12 g/mol
• Exact Mass: 811.57
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC1OC1C/C=C\CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C45H82NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-27-32-36-45(48)54-41(40-53-56(49,50)52-38-37-46)39-51-44(47)35-31-28-24-26-30-34-43-42(55-43)33-29-25-10-8-6-4-2/h11-12,14-15,25,29,41-43H,3-10,13,16-24,26-28,30-40,46H2,1-2H3,(H,49,50)/b12-11-,15-14-,29-25-/t41-,42?,43?/m1/s1
• InChIKey: CAXUNYXYVYUZFG-KVCRMOMDSA-N
• XLogP: 11.93
• TPSA: 146.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.12
LogP ≤ 5	11.93
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] (13Z,16Z)-docosa-13,16-dienoate?

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] (13Z,16Z)-docosa-13,16-dienoate (CID 156987331) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

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] (13Z,16Z)-docosa-13,16-dienoate?

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] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=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] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is CAXUNYXYVYUZFG-KVCRMOMDSA-N. The full InChI is InChI=1S/C45H82NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-27-32-36-45(48)54-41(40-53-56(49,50)52-38-37-46)39-51-44(47)35-31-28-24-26-30-34-43-42(55-43)33-29-25-10-8-6-4-2/h11-12,14-15,25,29,41-43H,3-10,13,16-24,26-28,30-40,46H2,1-2H3,(H,49,50)/b12-11-,15-14-,29-25-/t41-,42?,43?/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] (13Z,16Z)-docosa-13,16-dienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 812.12 g/mol, XLogP of 11.93, 41 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] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 156987331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).