[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate

C48H90NO8P — CID 165190193

About [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate

[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate (PubChem CID 165190193) has the molecular formula C48H90NO8P and a molecular weight of 840.22 g/mol. Its IUPAC name is [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate.

Molecular Properties

• Compound Name: [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate
• PubChem CID: 165190193
• Molecular Formula: C48H90NO8P
• Molecular Weight: 840.22 g/mol
• Exact Mass: 839.64
• IUPAC Name: [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCC
• InChI: InChI=1S/C48H90NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(51)49-42-43-56-58(53,54)57-45-46(50)44-55-48(52)41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h11,13,16-19,46,50H,3-10,12,14-15,20-45H2,1-2H3,(H,49,51)(H,53,54)/b13-11-,18-16-,19-17-
• InChIKey: BLQJGXCYNPPORR-DAWNVERKSA-N
• XLogP: 13.72
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.22
LogP ≤ 5	13.72
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] (Z)-heptadec-9-enoate?

The IUPAC name of [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate (CID 165190193) is [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate.

What is the SMILES notation for [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate?

The canonical SMILES for [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCC.

What is the InChIKey of [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate?

The InChIKey is BLQJGXCYNPPORR-DAWNVERKSA-N. The full InChI is InChI=1S/C48H90NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(51)49-42-43-56-58(53,54)57-45-46(50)44-55-48(52)41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h11,13,16-19,46,50H,3-10,12,14-15,20-45H2,1-2H3,(H,49,51)(H,53,54)/b13-11-,18-16-,19-17-.

What are the key properties of [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate?

[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate has a molecular weight of 840.22 g/mol, XLogP of 13.72, 45 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] (Z)-heptadec-9-enoate is sourced from PubChem (CID 165190193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).