[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropan-2-yl] icosanoate

C43H82NO8P — CID 134742440

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropan-2-yl] icosanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropan-2-yl] icosanoate (PubChem CID 134742440) has the molecular formula C43H82NO8P and a molecular weight of 772.10 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropan-2-yl] icosanoate
• PubChem CID: 134742440
• Molecular Formula: C43H82NO8P
• Molecular Weight: 772.10 g/mol
• Exact Mass: 771.58
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropan-2-yl] icosanoate
• SMILES: CCCCCCCC/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18,21,25,27,41H,3-17,19-20,22-24,26,28-40,44H2,1-2H3,(H,47,48)/b21-18+,27-25+/t41-/m1/s1
• InChIKey: JUNSUAKRIRZEMS-BKEZLBPASA-N
• XLogP: 12.39
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.10
LogP ≤ 5	12.39
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-[(6E,9E)-octadeca-6,9-dienoyl]oxypropan-2-yl] icosanoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropan-2-yl] icosanoate (CID 134742440) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropan-2-yl] icosanoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropan-2-yl] icosanoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropan-2-yl] icosanoate is CCCCCCCC/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropan-2-yl] icosanoate?

The InChIKey is JUNSUAKRIRZEMS-BKEZLBPASA-N. The full InChI is InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18,21,25,27,41H,3-17,19-20,22-24,26,28-40,44H2,1-2H3,(H,47,48)/b21-18+,27-25+/t41-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropan-2-yl] icosanoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E)-octadeca-6,9-dienoyl]oxypropan-2-yl] icosanoate has a molecular weight of 772.10 g/mol, XLogP of 12.39, 41 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-[(6E,9E)-octadeca-6,9-dienoyl]oxypropan-2-yl] icosanoate is sourced from PubChem (CID 134742440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).