[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-17-enoyloxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

C45H80NO8P — CID 134727275

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-17-enoyloxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-17-enoyloxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate (PubChem CID 134727275) has the molecular formula C45H80NO8P and a molecular weight of 794.11 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-17-enoyloxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-17-enoyloxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 134727275
• Molecular Formula: C45H80NO8P
• Molecular Weight: 794.11 g/mol
• Exact Mass: 793.56
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-17-enoyloxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
• SMILES: C=CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h4,11,13,17,19,21-22,25,27,43H,2-3,5-10,12,14-16,18,20,23-24,26,28-42,46H2,1H3,(H,49,50)/b13-11+,19-17+,22-21+,27-25+/t43-/m1/s1
• InChIKey: DNBILGGRGQHAQX-ONLIBROISA-N
• XLogP: 12.50
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.11
LogP ≤ 5	12.50
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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-17-enoyloxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-17-enoyloxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate (CID 134727275) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-17-enoyloxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-17-enoyloxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-17-enoyloxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate is C=CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-17-enoyloxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

The InChIKey is DNBILGGRGQHAQX-ONLIBROISA-N. The full InChI is InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h4,11,13,17,19,21-22,25,27,43H,2-3,5-10,12,14-16,18,20,23-24,26,28-42,46H2,1H3,(H,49,50)/b13-11+,19-17+,22-21+,27-25+/t43-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-17-enoyloxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-17-enoyloxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate has a molecular weight of 794.11 g/mol, XLogP of 12.50, 41 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-17-enoyloxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 134727275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).