[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate

C45H74NO8P — CID 163056943

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate (PubChem CID 163056943) has the molecular formula C45H74NO8P and a molecular weight of 788.06 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate
• PubChem CID: 163056943
• Molecular Formula: C45H74NO8P
• Molecular Weight: 788.06 g/mol
• Exact Mass: 787.52
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate
• SMILES: CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@H](COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26-29,32,34,43H,3-10,15-16,20,24-25,30-31,33,35-42,46H2,1-2H3,(H,49,50)/t43-/m1/s1
• InChIKey: AWVIJOHKRCAEOZ-VZUYHUTRSA-N
• XLogP: 11.83
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.06
LogP ≤ 5	11.83
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-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate (CID 163056943) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate is CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@H](COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate?

The InChIKey is AWVIJOHKRCAEOZ-VZUYHUTRSA-N. The full InChI is InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26-29,32,34,43H,3-10,15-16,20,24-25,30-31,33,35-42,46H2,1-2H3,(H,49,50)/t43-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate has a molecular weight of 788.06 g/mol, XLogP of 11.83, 37 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-octadeca-6,9,12-trienoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 163056943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).