[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate

C44H76NO7P — CID 138125669

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 138125669) has the molecular formula C44H76NO7P and a molecular weight of 762.07 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 138125669
• Molecular Formula: C44H76NO7P
• Molecular Weight: 762.07 g/mol
• Exact Mass: 761.54
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C44H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45)52-44(46)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,28,30,43H,3-4,6,8-10,12,15,18,21,25-27,29,31-42,45H2,1-2H3,(H,47,48)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,30-28-
• InChIKey: BEWFYNOYYWRCAM-DJOQNPSMSA-N
• XLogP: 12.13
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.07
LogP ≤ 5	12.13
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-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate (CID 138125669) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The InChIKey is BEWFYNOYYWRCAM-DJOQNPSMSA-N. The full InChI is InChI=1S/C44H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45)52-44(46)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,28,30,43H,3-4,6,8-10,12,15,18,21,25-27,29,31-42,45H2,1-2H3,(H,47,48)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,30-28-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 762.07 g/mol, XLogP of 12.13, 38 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-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 138125669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).