[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C42H70NO8P — CID 165279809

About [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 165279809) has the molecular formula C42H70NO8P and a molecular weight of 748.00 g/mol. Its IUPAC name is [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 165279809
• Molecular Formula: C42H70NO8P
• Molecular Weight: 748.00 g/mol
• Exact Mass: 747.48
• IUPAC Name: [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCC/C=C\C/C=C\CCCC
• InChI: InChI=1S/C42H70NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)49-38-40(44)39-51-52(47,48)50-37-36-43-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21,23,27,29,40,44H,3-4,6,8-9,14-15,20,22,24-26,28,30-39H2,1-2H3,(H,43,45)(H,47,48)/b7-5-,12-10-,13-11-,18-16-,19-17-,23-21-,29-27-
• InChIKey: QEGNHYSJTWAIBX-ONLAKFJQSA-N
• XLogP: 10.49
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.00
LogP ≤ 5	10.49
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-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 165279809) is [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCC/C=C\C/C=C\CCCC.

What is the InChIKey of [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is QEGNHYSJTWAIBX-ONLAKFJQSA-N. The full InChI is InChI=1S/C42H70NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)49-38-40(44)39-51-52(47,48)50-37-36-43-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21,23,27,29,40,44H,3-4,6,8-9,14-15,20,22,24-26,28,30-39H2,1-2H3,(H,43,45)(H,47,48)/b7-5-,12-10-,13-11-,18-16-,19-17-,23-21-,29-27-.

What are the key properties of [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 748.00 g/mol, XLogP of 10.49, 35 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 165279809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).