[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate

C43H74NO9P — CID 138230550

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate (PubChem CID 138230550) has the molecular formula C43H74NO9P and a molecular weight of 780.04 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate
• PubChem CID: 138230550
• Molecular Formula: C43H74NO9P
• Molecular Weight: 780.04 g/mol
• Exact Mass: 779.51
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC1OC1CC
• InChI: InChI=1S/C43H74NO9P/c1-3-5-6-7-8-9-10-14-18-21-24-27-30-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-31-28-25-22-19-16-13-11-12-15-17-20-23-26-29-32-41-40(4-2)53-41/h11-12,16-17,19-20,25-26,28-29,39-41H,3-10,13-15,18,21-24,27,30-38,44H2,1-2H3,(H,47,48)/b12-11+,19-16+,20-17+,28-25+,29-26+
• InChIKey: OSLFSSZIMRCNNW-PLHFMEFOSA-N
• XLogP: 10.70
• TPSA: 146.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.04
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate (CID 138230550) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC1OC1CC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate?

The InChIKey is OSLFSSZIMRCNNW-PLHFMEFOSA-N. The full InChI is InChI=1S/C43H74NO9P/c1-3-5-6-7-8-9-10-14-18-21-24-27-30-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-31-28-25-22-19-16-13-11-12-15-17-20-23-26-29-32-41-40(4-2)53-41/h11-12,16-17,19-20,25-26,28-29,39-41H,3-10,13-15,18,21-24,27,30-38,44H2,1-2H3,(H,47,48)/b12-11+,19-16+,20-17+,28-25+,29-26+.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate has a molecular weight of 780.04 g/mol, XLogP of 10.70, 37 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 138230550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).