[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

C43H76NO8P — CID 134721369

About [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 134721369) has the molecular formula C43H76NO8P and a molecular weight of 766.05 g/mol. Its IUPAC name is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 134721369
• Molecular Formula: C43H76NO8P
• Molecular Weight: 766.05 g/mol
• Exact Mass: 765.53
• IUPAC Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24-25,41H,3-4,6,8-10,12,14-16,19,22-23,26-40,44H2,1-2H3,(H,47,48)/b7-5+,13-11+,18-17+,21-20+,25-24+/t41-/m0/s1
• InChIKey: BLHQFTDZMFXXHV-XONVCBLPSA-N
• XLogP: 11.72
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.05
LogP ≤ 5	11.72
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 [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate (CID 134721369) is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is BLHQFTDZMFXXHV-XONVCBLPSA-N. The full InChI is InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24-25,41H,3-4,6,8-10,12,14-16,19,22-23,26-40,44H2,1-2H3,(H,47,48)/b7-5+,13-11+,18-17+,21-20+,25-24+/t41-/m0/s1.

What are the key properties of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 766.05 g/mol, XLogP of 11.72, 38 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 134721369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).