[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

C45H78NO7P — CID 138268804

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (PubChem CID 138268804) has the molecular formula C45H78NO7P and a molecular weight of 776.09 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• PubChem CID: 138268804
• Molecular Formula: C45H78NO7P
• Molecular Weight: 776.09 g/mol
• Exact Mass: 775.55
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23,25,44H,3-4,9-10,15-16,21-22,24,26-43,46H2,1-2H3,(H,48,49)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-
• InChIKey: UAIDMDYWBUNIJT-ABKIDBDBSA-N
• XLogP: 12.52
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.09
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	2
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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (CID 138268804) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The InChIKey is UAIDMDYWBUNIJT-ABKIDBDBSA-N. The full InChI is InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23,25,44H,3-4,9-10,15-16,21-22,24,26-43,46H2,1-2H3,(H,48,49)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate has a molecular weight of 776.09 g/mol, XLogP of 12.52, 39 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is sourced from PubChem (CID 138268804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).