[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosa-7,10,13,16,19-pentaenoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate

C49H78NO8P — CID 162804781

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosa-7,10,13,16,19-pentaenoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosa-7,10,13,16,19-pentaenoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate (PubChem CID 162804781) has the molecular formula C49H78NO8P and a molecular weight of 840.14 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosa-7,10,13,16,19-pentaenoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosa-7,10,13,16,19-pentaenoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate
• PubChem CID: 162804781
• Molecular Formula: C49H78NO8P
• Molecular Weight: 840.14 g/mol
• Exact Mass: 839.55
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosa-7,10,13,16,19-pentaenoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC
• InChI: InChI=1S/C49H78NO8P/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/h5,7,11-14,17-20,23-26,29-32,36,38,47H,3-4,6,8-10,15-16,21-22,27-28,33-35,37,39-46,50H2,1-2H3,(H,53,54)/t47-/m1/s1
• InChIKey: PLNZHZGJERAPNP-QZNUWAOFSA-N
• XLogP: 12.94
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.14
LogP ≤ 5	12.94
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-docosa-7,10,13,16,19-pentaenoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosa-7,10,13,16,19-pentaenoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate (CID 162804781) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosa-7,10,13,16,19-pentaenoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosa-7,10,13,16,19-pentaenoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosa-7,10,13,16,19-pentaenoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosa-7,10,13,16,19-pentaenoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate?

The InChIKey is PLNZHZGJERAPNP-QZNUWAOFSA-N. The full InChI is InChI=1S/C49H78NO8P/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/h5,7,11-14,17-20,23-26,29-32,36,38,47H,3-4,6,8-10,15-16,21-22,27-28,33-35,37,39-46,50H2,1-2H3,(H,53,54)/t47-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosa-7,10,13,16,19-pentaenoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosa-7,10,13,16,19-pentaenoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate has a molecular weight of 840.14 g/mol, XLogP of 12.94, 39 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-docosa-7,10,13,16,19-pentaenoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 162804781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).