[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate

C53H100NO8P — CID 165285876

About [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate

[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate (PubChem CID 165285876) has the molecular formula C53H100NO8P and a molecular weight of 910.36 g/mol. Its IUPAC name is [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate
• PubChem CID: 165285876
• Molecular Formula: C53H100NO8P
• Molecular Weight: 910.36 g/mol
• Exact Mass: 909.72
• IUPAC Name: [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C53H100NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-52(56)54-47-48-61-63(58,59)62-50-51(55)49-60-53(57)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,51,55H,3-10,12,14-16,21-50H2,1-2H3,(H,54,56)(H,58,59)/b13-11-,19-17-,20-18+
• InChIKey: RBYKIRRQPAEOKX-NZSQNMCXSA-N
• XLogP: 15.67
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 50
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.36
LogP ≤ 5	15.67
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-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate?

The IUPAC name of [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate (CID 165285876) is [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate.

What is the SMILES notation for [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate?

The canonical SMILES for [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate?

The InChIKey is RBYKIRRQPAEOKX-NZSQNMCXSA-N. The full InChI is InChI=1S/C53H100NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-52(56)54-47-48-61-63(58,59)62-50-51(55)49-60-53(57)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,51,55H,3-10,12,14-16,21-50H2,1-2H3,(H,54,56)(H,58,59)/b13-11-,19-17-,20-18+.

What are the key properties of [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate?

[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate has a molecular weight of 910.36 g/mol, XLogP of 15.67, 50 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate is sourced from PubChem (CID 165285876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).