[3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C49H80NO8P — CID 165204263

About [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 165204263) has the molecular formula C49H80NO8P and a molecular weight of 842.15 g/mol. Its IUPAC name is [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 165204263
• Molecular Formula: C49H80NO8P
• Molecular Weight: 842.15 g/mol
• Exact Mass: 841.56
• IUPAC Name: [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C49H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(52)50-43-44-57-59(54,55)58-46-47(51)45-56-49(53)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24-25,27-29,33,35,47,51H,3-4,6,8-10,15-16,20,23,26,30-32,34,36-46H2,1-2H3,(H,50,52)(H,54,55)/b7-5-,13-11-,14-12-,19-17-,22-21-,25-24-,27-18-,29-28-,35-33-
• InChIKey: DPRVWDUWEPOTHI-YTVFIIQRSA-N
• XLogP: 12.77
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.15
LogP ≤ 5	12.77
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-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 165204263) is [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is DPRVWDUWEPOTHI-YTVFIIQRSA-N. The full InChI is InChI=1S/C49H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(52)50-43-44-57-59(54,55)58-46-47(51)45-56-49(53)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24-25,27-29,33,35,47,51H,3-4,6,8-10,15-16,20,23,26,30-32,34,36-46H2,1-2H3,(H,50,52)(H,54,55)/b7-5-,13-11-,14-12-,19-17-,22-21-,25-24-,27-18-,29-28-,35-33-.

What are the key properties of [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

[3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 842.15 g/mol, XLogP of 12.77, 40 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 165204263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).