2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate

C46H87N2O7P — CID 165218230

About 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate (PubChem CID 165218230) has the molecular formula C46H87N2O7P and a molecular weight of 811.18 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate
• PubChem CID: 165218230
• Molecular Formula: C46H87N2O7P
• Molecular Weight: 811.18 g/mol
• Exact Mass: 810.63
• IUPAC Name: 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate
• SMILES: CCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCC/C=C\CCCCCCCCCCCCC
• InChI: InChI=1S/C46H87N2O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-43(49)41-46(51)48-44(42-55-56(52,53)54-40-39-47)45(50)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h14,16,23-24,28,30,36,38,43-45,49-50H,3-13,15,17-22,25-27,29,31-35,37,39-42,47H2,1-2H3,(H,48,51)(H,52,53)/b16-14+,24-23-,30-28+,38-36+
• InChIKey: GTMWKAVRHVHJHL-SFNAPSFCSA-N
• XLogP: 11.86
• TPSA: 151.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.18
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	5
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 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate (CID 165218230) is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate is CCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCC/C=C\CCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate?

The InChIKey is GTMWKAVRHVHJHL-SFNAPSFCSA-N. The full InChI is InChI=1S/C46H87N2O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-43(49)41-46(51)48-44(42-55-56(52,53)54-40-39-47)45(50)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h14,16,23-24,28,30,36,38,43-45,49-50H,3-13,15,17-22,25-27,29,31-35,37,39-42,47H2,1-2H3,(H,48,51)(H,52,53)/b16-14+,24-23-,30-28+,38-36+.

What are the key properties of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate has a molecular weight of 811.18 g/mol, XLogP of 11.86, 42 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate is sourced from PubChem (CID 165218230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).