[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate

C55H88NO8P — CID 164508283

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate (PubChem CID 164508283) has the molecular formula C55H88NO8P and a molecular weight of 922.28 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate
• PubChem CID: 164508283
• Molecular Formula: C55H88NO8P
• Molecular Weight: 922.28 g/mol
• Exact Mass: 921.62
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
• InChI: InChI=1S/C55H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-55(58)64-53(52-63-65(59,60)62-50-49-56)51-61-54(57)47-45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22-23,25-26,28-29,33,35,39,41,53H,3-4,9-10,15-16,21,24,27,30-32,34,36-38,40,42-52,56H2,1-2H3,(H,59,60)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,23-22-,26-25-,29-28-,35-33-,41-39-
• InChIKey: ZVOMTYGZRARLDW-CDOCDAIESA-N
• XLogP: 15.05
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.28
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate (CID 164508283) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

The InChIKey is ZVOMTYGZRARLDW-CDOCDAIESA-N. The full InChI is InChI=1S/C55H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-55(58)64-53(52-63-65(59,60)62-50-49-56)51-61-54(57)47-45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22-23,25-26,28-29,33,35,39,41,53H,3-4,9-10,15-16,21,24,27,30-32,34,36-38,40,42-52,56H2,1-2H3,(H,59,60)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,23-22-,26-25-,29-28-,35-33-,41-39-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate has a molecular weight of 922.28 g/mol, XLogP of 15.05, 44 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate is sourced from PubChem (CID 164508283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).