2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate

C39H71N2O7P — CID 165300949

About 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate (PubChem CID 165300949) has the molecular formula C39H71N2O7P and a molecular weight of 710.98 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate
• PubChem CID: 165300949
• Molecular Formula: C39H71N2O7P
• Molecular Weight: 710.98 g/mol
• Exact Mass: 710.50
• IUPAC Name: 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate
• SMILES: CCCCC/C=C\C=C/CCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CC/C=C/CCCCCC
• InChI: InChI=1S/C39H71N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(43)37(35-48-49(45,46)47-33-32-40)41-39(44)34-36(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-16,18,21,23,29,31,36-38,42-43H,3-11,17,19-20,22,24-28,30,32-35,40H2,1-2H3,(H,41,44)(H,45,46)/b14-12-,15-13+,18-16-,23-21+,31-29+
• InChIKey: UDCGMEIJDREBRR-XRZQNGRFSA-N
• XLogP: 8.91
• TPSA: 151.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.98
LogP ≤ 5	8.91
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate (CID 165300949) is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate is CCCCC/C=C\C=C/CCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CC/C=C/CCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate?

The InChIKey is UDCGMEIJDREBRR-XRZQNGRFSA-N. The full InChI is InChI=1S/C39H71N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(43)37(35-48-49(45,46)47-33-32-40)41-39(44)34-36(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-16,18,21,23,29,31,36-38,42-43H,3-11,17,19-20,22,24-28,30,32-35,40H2,1-2H3,(H,41,44)(H,45,46)/b14-12-,15-13+,18-16-,23-21+,31-29+.

What are the key properties of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate has a molecular weight of 710.98 g/mol, XLogP of 8.91, 34 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-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate is sourced from PubChem (CID 165300949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).