2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]tetracosyl] hydrogen phosphate

C46H89N2O6P — CID 165246996

About 2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]tetracosyl] hydrogen phosphate

2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]tetracosyl] hydrogen phosphate (PubChem CID 165246996) has the molecular formula C46H89N2O6P and a molecular weight of 797.20 g/mol. Its IUPAC name is 2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]tetracosyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]tetracosyl] hydrogen phosphate
• PubChem CID: 165246996
• Molecular Formula: C46H89N2O6P
• Molecular Weight: 797.20 g/mol
• Exact Mass: 796.65
• IUPAC Name: 2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]tetracosyl] hydrogen phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H89N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-45(49)44(43-54-55(51,52)53-42-41-47)48-46(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,44-45,49H,3-5,7,9-11,13,15-17,19,21-43,47H2,1-2H3,(H,48,50)(H,51,52)/b8-6-,14-12-,20-18-
• InChIKey: LDRSAPGWBYCSKF-HLMRNWPHSA-N
• XLogP: 13.12
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.20
LogP ≤ 5	13.12
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 [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]tetracosyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]tetracosyl] hydrogen phosphate (CID 165246996) is 2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]tetracosyl] hydrogen phosphate.

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

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

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

The InChIKey is LDRSAPGWBYCSKF-HLMRNWPHSA-N. The full InChI is InChI=1S/C46H89N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-45(49)44(43-54-55(51,52)53-42-41-47)48-46(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,44-45,49H,3-5,7,9-11,13,15-17,19,21-43,47H2,1-2H3,(H,48,50)(H,51,52)/b8-6-,14-12-,20-18-.

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

2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]tetracosyl] hydrogen phosphate has a molecular weight of 797.20 g/mol, XLogP of 13.12, 43 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]tetracosyl] hydrogen phosphate is sourced from PubChem (CID 165246996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).