[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate

C50H98NO8P — CID 165216739

About [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate

[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate (PubChem CID 165216739) has the molecular formula C50H98NO8P and a molecular weight of 872.31 g/mol. Its IUPAC name is [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate.

Molecular Properties

• Compound Name: [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate
• PubChem CID: 165216739
• Molecular Formula: C50H98NO8P
• Molecular Weight: 872.31 g/mol
• Exact Mass: 871.70
• IUPAC Name: [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-49(53)51-44-45-58-60(55,56)59-47-48(52)46-57-50(54)43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h17,19,48,52H,3-16,18,20-47H2,1-2H3,(H,51,53)(H,55,56)/b19-17+
• InChIKey: GNTZPVASNMJGEG-HTXNQAPBSA-N
• XLogP: 14.95
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.31
LogP ≤ 5	14.95
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-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate?

The IUPAC name of [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate (CID 165216739) is [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate.

What is the SMILES notation for [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate?

The canonical SMILES for [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate is CCCCCCCC/C=C/CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate?

The InChIKey is GNTZPVASNMJGEG-HTXNQAPBSA-N. The full InChI is InChI=1S/C50H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-49(53)51-44-45-58-60(55,56)59-47-48(52)46-57-50(54)43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h17,19,48,52H,3-16,18,20-47H2,1-2H3,(H,51,53)(H,55,56)/b19-17+.

What are the key properties of [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate?

[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate has a molecular weight of 872.31 g/mol, XLogP of 14.95, 49 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate is sourced from PubChem (CID 165216739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).