[3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C51H78NO8P — CID 165339134

About [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 165339134) has the molecular formula C51H78NO8P and a molecular weight of 864.16 g/mol. Its IUPAC name is [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 165339134
• Molecular Formula: C51H78NO8P
• Molecular Weight: 864.16 g/mol
• Exact Mass: 863.55
• IUPAC Name: [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]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\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C51H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-29-31-33-35-37-39-41-43-50(54)52-45-46-59-61(56,57)60-48-49(53)47-58-51(55)44-42-40-38-36-34-32-30-27-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22-23,25-26,29-32,35-38,49,53H,3-4,9-10,15-16,21,24,27-28,33-34,39-48H2,1-2H3,(H,52,54)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,23-22-,26-25-,31-29-,32-30-,37-35-,38-36-
• InChIKey: ZZTHVOJEWDZSOA-DHDWUKFRSA-N
• XLogP: 12.88
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.16
LogP ≤ 5	12.88
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-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 165339134) is [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]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-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]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\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is ZZTHVOJEWDZSOA-DHDWUKFRSA-N. The full InChI is InChI=1S/C51H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-29-31-33-35-37-39-41-43-50(54)52-45-46-59-61(56,57)60-48-49(53)47-58-51(55)44-42-40-38-36-34-32-30-27-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22-23,25-26,29-32,35-38,49,53H,3-4,9-10,15-16,21,24,27-28,33-34,39-48H2,1-2H3,(H,52,54)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,23-22-,26-25-,31-29-,32-30-,37-35-,38-36-.

What are the key properties of [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

[3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 864.16 g/mol, XLogP of 12.88, 39 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 165339134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).