2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate

C44H81N2O6P — CID 165300532

About 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate (PubChem CID 165300532) has the molecular formula C44H81N2O6P and a molecular weight of 765.11 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165300532
• Molecular Formula: C44H81N2O6P
• Molecular Weight: 765.11 g/mol
• Exact Mass: 764.58
• IUPAC Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C44H81N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(47)42(41-52-53(49,50)51-40-39-45)46-44(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,27,29,35,37,42-43,47H,3-5,7,9-11,13,15-17,19,21-26,28,30-34,36,38-41,45H2,1-2H3,(H,46,48)(H,49,50)/b8-6-,14-12-,20-18-,29-27+,37-35+
• InChIKey: UBMWTWFJXIFDKU-QKHNNHIBSA-N
• XLogP: 11.89
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.11
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate (CID 165300532) is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

The InChIKey is UBMWTWFJXIFDKU-QKHNNHIBSA-N. The full InChI is InChI=1S/C44H81N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(47)42(41-52-53(49,50)51-40-39-45)46-44(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,27,29,35,37,42-43,47H,3-5,7,9-11,13,15-17,19,21-26,28,30-34,36,38-41,45H2,1-2H3,(H,46,48)(H,49,50)/b8-6-,14-12-,20-18-,29-27+,37-35+.

What are the key properties of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate has a molecular weight of 765.11 g/mol, XLogP of 11.89, 39 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165300532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).