[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoate

C45H76NO8P — CID 134750457

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoate (PubChem CID 134750457) has the molecular formula C45H76NO8P and a molecular weight of 790.08 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoate
• PubChem CID: 134750457
• Molecular Formula: C45H76NO8P
• Molecular Weight: 790.08 g/mol
• Exact Mass: 789.53
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoate
• SMILES: CCCCCCCCCCCCC/C=C\C/C=C\OCC(COP(=O)(O)OCCN)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC
• InChI: InChI=1S/C45H76NO8P/c1-3-5-6-7-8-9-10-11-12-17-20-23-26-29-32-35-39-51-41-44(42-53-55(49,50)52-40-38-46)54-45(48)37-34-31-28-25-22-19-16-14-13-15-18-21-24-27-30-33-36-43(47)4-2/h13-14,18-19,21-22,26-31,33,35-36,39,43-44,47H,3-12,15-17,20,23-25,32,34,37-38,40-42,46H2,1-2H3,(H,49,50)/b14-13-,21-18-,22-19-,29-26-,30-27-,31-28-,36-33+,39-35-
• InChIKey: MRBOYEXBEUTTMK-WZHFMZRVSA-N
• XLogP: 11.62
• TPSA: 137.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.08
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoate (CID 134750457) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoate is CCCCCCCCCCCCC/C=C\C/C=C\OCC(COP(=O)(O)OCCN)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoate?

The InChIKey is MRBOYEXBEUTTMK-WZHFMZRVSA-N. The full InChI is InChI=1S/C45H76NO8P/c1-3-5-6-7-8-9-10-11-12-17-20-23-26-29-32-35-39-51-41-44(42-53-55(49,50)52-40-38-46)54-45(48)37-34-31-28-25-22-19-16-14-13-15-18-21-24-27-30-33-36-43(47)4-2/h13-14,18-19,21-22,26-31,33,35-36,39,43-44,47H,3-12,15-17,20,23-25,32,34,37-38,40-42,46H2,1-2H3,(H,49,50)/b14-13-,21-18-,22-19-,29-26-,30-27-,31-28-,36-33+,39-35-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoate has a molecular weight of 790.08 g/mol, XLogP of 11.62, 38 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,4Z)-octadeca-1,4-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoate is sourced from PubChem (CID 134750457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).