[3-[2-[[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] acetate

C33H60NO8P — CID 165288598

About [3-[2-[[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] acetate

[3-[2-[[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] acetate (PubChem CID 165288598) has the molecular formula C33H60NO8P and a molecular weight of 629.82 g/mol. Its IUPAC name is [3-[2-[[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] acetate.

Molecular Properties

• Compound Name: [3-[2-[[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] acetate
• PubChem CID: 165288598
• Molecular Formula: C33H60NO8P
• Molecular Weight: 629.82 g/mol
• Exact Mass: 629.41
• IUPAC Name: [3-[2-[[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] acetate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(C)=O
• InChI: InChI=1S/C33H60NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(37)34-27-28-41-43(38,39)42-30-32(36)29-40-31(2)35/h7-8,10-11,13-14,32,36H,3-6,9,12,15-30H2,1-2H3,(H,34,37)(H,38,39)/b8-7-,11-10-,14-13-
• InChIKey: RMOUMAREWNOAGA-JPFHKJGASA-N
• XLogP: 7.87
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.82
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
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 [3-[2-[[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] acetate?

The IUPAC name of [3-[2-[[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] acetate (CID 165288598) is [3-[2-[[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] acetate.

What is the SMILES notation for [3-[2-[[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] acetate?

The canonical SMILES for [3-[2-[[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] acetate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(C)=O.

What is the InChIKey of [3-[2-[[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] acetate?

The InChIKey is RMOUMAREWNOAGA-JPFHKJGASA-N. The full InChI is InChI=1S/C33H60NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(37)34-27-28-41-43(38,39)42-30-32(36)29-40-31(2)35/h7-8,10-11,13-14,32,36H,3-6,9,12,15-30H2,1-2H3,(H,34,37)(H,38,39)/b8-7-,11-10-,14-13-.

What are the key properties of [3-[2-[[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] acetate?

[3-[2-[[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] acetate has a molecular weight of 629.82 g/mol, XLogP of 7.87, 30 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] acetate is sourced from PubChem (CID 165288598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).