[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate

C41H70NO9P — CID 138129587

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate (PubChem CID 138129587) has the molecular formula C41H70NO9P and a molecular weight of 751.98 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate
• PubChem CID: 138129587
• Molecular Formula: C41H70NO9P
• Molecular Weight: 751.98 g/mol
• Exact Mass: 751.48
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C=C\C=C\C1OC1CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C41H70NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-40(43)47-35-37(36-49-52(45,46)48-34-33-42)50-41(44)32-28-30-39-38(51-39)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,22,24,26,29,37-39H,3-5,7,9-11,13,15-17,19,21,23,25,27-28,30-36,42H2,1-2H3,(H,45,46)/b8-6-,14-12-,20-18-,24-22+,29-26+
• InChIKey: BRBRFSSCDNOGMW-BXUVIXESSA-N
• XLogP: 9.92
• TPSA: 146.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.98
LogP ≤ 5	9.92
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate (CID 138129587) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate is CC/C=C\C/C=C\C/C=C\C=C\C=C\C1OC1CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate?

The InChIKey is BRBRFSSCDNOGMW-BXUVIXESSA-N. The full InChI is InChI=1S/C41H70NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-40(43)47-35-37(36-49-52(45,46)48-34-33-42)50-41(44)32-28-30-39-38(51-39)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,22,24,26,29,37-39H,3-5,7,9-11,13,15-17,19,21,23,25,27-28,30-36,42H2,1-2H3,(H,45,46)/b8-6-,14-12-,20-18-,24-22+,29-26+.

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate has a molecular weight of 751.98 g/mol, XLogP of 9.92, 35 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[4-[3-[(1E,3E,5Z,8Z,11Z)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate is sourced from PubChem (CID 138129587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).