[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate

C43H82NO8P — CID 165210819

About [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate

[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 165210819) has the molecular formula C43H82NO8P and a molecular weight of 772.10 g/mol. Its IUPAC name is [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 165210819
• Molecular Formula: C43H82NO8P
• Molecular Weight: 772.10 g/mol
• Exact Mass: 771.58
• IUPAC Name: [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-43(47)50-39-41(45)40-52-53(48,49)51-38-37-44-42(46)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,41,45H,3-12,14,16-18,21-40H2,1-2H3,(H,44,46)(H,48,49)/b15-13-,20-19-
• InChIKey: FQELUKLXJGVKRP-SESCJMQFSA-N
• XLogP: 12.00
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.10
LogP ≤ 5	12.00
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-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (CID 165210819) is [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is FQELUKLXJGVKRP-SESCJMQFSA-N. The full InChI is InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-43(47)50-39-41(45)40-52-53(48,49)51-38-37-44-42(46)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,41,45H,3-12,14,16-18,21-40H2,1-2H3,(H,44,46)(H,48,49)/b15-13-,20-19-.

What are the key properties of [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 772.10 g/mol, XLogP of 12.00, 41 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 165210819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).