[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] docosanoate

C49H94NO8P — CID 134738661

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] docosanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] docosanoate (PubChem CID 134738661) has the molecular formula C49H94NO8P and a molecular weight of 856.26 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] docosanoate
• PubChem CID: 134738661
• Molecular Formula: C49H94NO8P
• Molecular Weight: 856.26 g/mol
• Exact Mass: 855.67
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] docosanoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,47H,3-10,12,14-16,18,20-46,50H2,1-2H3,(H,53,54)/b13-11+,19-17+/t47-/m1/s1
• InChIKey: INEGCSSQPPHJAY-GHQFVMOUSA-N
• XLogP: 14.73
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 47
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.26
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] docosanoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] docosanoate (CID 134738661) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] docosanoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] docosanoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] docosanoate is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] docosanoate?

The InChIKey is INEGCSSQPPHJAY-GHQFVMOUSA-N. The full InChI is InChI=1S/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,47H,3-10,12,14-16,18,20-46,50H2,1-2H3,(H,53,54)/b13-11+,19-17+/t47-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] docosanoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] docosanoate has a molecular weight of 856.26 g/mol, XLogP of 14.73, 47 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13E,16E)-docosa-13,16-dienoyl]oxypropan-2-yl] docosanoate is sourced from PubChem (CID 134738661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).