[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] docosanoate

C45H84NO9P — CID 156987117

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] docosanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] docosanoate (PubChem CID 156987117) has the molecular formula C45H84NO9P and a molecular weight of 814.14 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] docosanoate
• PubChem CID: 156987117
• Molecular Formula: C45H84NO9P
• Molecular Weight: 814.14 g/mol
• Exact Mass: 813.59
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] docosanoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H84NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-28-33-37-45(49)55-43(41-54-56(50,51)53-39-38-46)40-52-44(48)36-32-29-25-27-31-35-42(47)34-30-26-23-10-8-6-4-2/h23,26,30,34,43H,3-22,24-25,27-29,31-33,35-41,46H2,1-2H3,(H,50,51)/b26-23-,34-30+/t43-/m1/s1
• InChIKey: JNZATRATIQCWOG-WHECZCTFSA-N
• XLogP: 12.35
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.14
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] docosanoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] docosanoate (CID 156987117) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] docosanoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] docosanoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] docosanoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] docosanoate?

The InChIKey is JNZATRATIQCWOG-WHECZCTFSA-N. The full InChI is InChI=1S/C45H84NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-28-33-37-45(49)55-43(41-54-56(50,51)53-39-38-46)40-52-44(48)36-32-29-25-27-31-35-42(47)34-30-26-23-10-8-6-4-2/h23,26,30,34,43H,3-22,24-25,27-29,31-33,35-41,46H2,1-2H3,(H,50,51)/b26-23-,34-30+/t43-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] docosanoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] docosanoate has a molecular weight of 814.14 g/mol, XLogP of 12.35, 43 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] docosanoate is sourced from PubChem (CID 156987117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).