[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] tetradecanoate

C41H78NO7P — CID 138153644

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] tetradecanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] tetradecanoate (PubChem CID 138153644) has the molecular formula C41H78NO7P and a molecular weight of 728.05 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] tetradecanoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] tetradecanoate
• PubChem CID: 138153644
• Molecular Formula: C41H78NO7P
• Molecular Weight: 728.05 g/mol
• Exact Mass: 727.55
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] tetradecanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-14-12-10-8-6-4-2/h11,13,16-17,19-20,40H,3-10,12,14-15,18,21-39,42H2,1-2H3,(H,44,45)/b13-11-,17-16-,20-19-
• InChIKey: FNABZXGXZBMYEN-NKTIKPMXSA-N
• XLogP: 11.86
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.05
LogP ≤ 5	11.86
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] tetradecanoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] tetradecanoate (CID 138153644) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] tetradecanoate.

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

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] tetradecanoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] tetradecanoate?

The InChIKey is FNABZXGXZBMYEN-NKTIKPMXSA-N. The full InChI is InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-14-12-10-8-6-4-2/h11,13,16-17,19-20,40H,3-10,12,14-15,18,21-39,42H2,1-2H3,(H,44,45)/b13-11-,17-16-,20-19-.

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

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propan-2-yl] tetradecanoate has a molecular weight of 728.05 g/mol, XLogP of 11.86, 39 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] tetradecanoate is sourced from PubChem (CID 138153644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).