[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

C53H94NO7P — CID 138260750

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (PubChem CID 138260750) has the molecular formula C53H94NO7P and a molecular weight of 888.31 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• PubChem CID: 138260750
• Molecular Formula: C53H94NO7P
• Molecular Weight: 888.31 g/mol
• Exact Mass: 887.68
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C53H94NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-53(55)61-52(51-60-62(56,57)59-49-47-54)50-58-48-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-25,29,52H,3-4,6,8-10,15-16,21-22,26-28,30-51,54H2,1-2H3,(H,56,57)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,29-24-
• InChIKey: SHPWGKKOWRSKAP-SINWMCNJSA-N
• XLogP: 15.64
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 47
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.31
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (CID 138260750) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The InChIKey is SHPWGKKOWRSKAP-SINWMCNJSA-N. The full InChI is InChI=1S/C53H94NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-53(55)61-52(51-60-62(56,57)59-49-47-54)50-58-48-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-25,29,52H,3-4,6,8-10,15-16,21-22,26-28,30-51,54H2,1-2H3,(H,56,57)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,29-24-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate has a molecular weight of 888.31 g/mol, XLogP of 15.64, 47 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is sourced from PubChem (CID 138260750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).