[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-(3-undeca-2,5,8-trienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate

C43H76NO9P — CID 133053196

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-(3-undeca-2,5,8-trienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-(3-undeca-2,5,8-trienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate (PubChem CID 133053196) has the molecular formula C43H76NO9P and a molecular weight of 782.05 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-(3-undeca-2,5,8-trienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-(3-undeca-2,5,8-trienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate
• PubChem CID: 133053196
• Molecular Formula: C43H76NO9P
• Molecular Weight: 782.05 g/mol
• Exact Mass: 781.53
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-(3-undeca-2,5,8-trienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate
• SMILES: CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H76NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-29-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-30-26-25-28-32-41-40(53-41)31-27-23-21-19-12-10-8-6-4-2/h6,8,12,19,23,25,27-28,39-41H,3-5,7,9-11,13-18,20-22,24,26,29-38,44H2,1-2H3,(H,47,48)
• InChIKey: SBHNFCJEVFFXLE-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 146.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.05
LogP ≤ 5	10.93
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 [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-(3-undeca-2,5,8-trienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-(3-undeca-2,5,8-trienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate (CID 133053196) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-(3-undeca-2,5,8-trienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-(3-undeca-2,5,8-trienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-(3-undeca-2,5,8-trienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate is CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-(3-undeca-2,5,8-trienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate?

The InChIKey is SBHNFCJEVFFXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H76NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-29-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-30-26-25-28-32-41-40(53-41)31-27-23-21-19-12-10-8-6-4-2/h6,8,12,19,23,25,27-28,39-41H,3-5,7,9-11,13-18,20-22,24,26,29-38,44H2,1-2H3,(H,47,48).

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-(3-undeca-2,5,8-trienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-(3-undeca-2,5,8-trienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate has a molecular weight of 782.05 g/mol, XLogP of 10.93, 38 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-(3-undeca-2,5,8-trienyloxiran-2-yl)hept-5-enoyloxy]propyl] octadecanoate is sourced from PubChem (CID 133053196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).