[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate

C43H80NO7P — CID 134776347

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate (PubChem CID 134776347) has the molecular formula C43H80NO7P and a molecular weight of 754.09 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate
• PubChem CID: 134776347
• Molecular Formula: C43H80NO7P
• Molecular Weight: 754.09 g/mol
• Exact Mass: 753.57
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,26,28,35,38,42H,3-11,13,15-17,19-21,23-25,27,29-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b14-12+,22-18+,28-26+,38-35+/t42-/m1/s1
• InChIKey: WMJJOKJAIAOFSG-KYUHNPEJSA-N
• XLogP: 12.76
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.09
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate (CID 134776347) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

The InChIKey is WMJJOKJAIAOFSG-KYUHNPEJSA-N. The full InChI is InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,26,28,35,38,42H,3-11,13,15-17,19-21,23-25,27,29-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b14-12+,22-18+,28-26+,38-35+/t42-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate has a molecular weight of 754.09 g/mol, XLogP of 12.76, 40 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (6E,9E,12E)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 134776347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).