[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-tetracos-13-enoate

C49H92NO7P — CID 138193171

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-tetracos-13-enoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-tetracos-13-enoate (PubChem CID 138193171) has the molecular formula C49H92NO7P and a molecular weight of 838.25 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-tetracos-13-enoate
• PubChem CID: 138193171
• Molecular Formula: C49H92NO7P
• Molecular Weight: 838.25 g/mol
• Exact Mass: 837.66
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-tetracos-13-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C49H92NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50)46-54-44-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,48H,3-5,7,9-11,13,15-17,19,22,24-47,50H2,1-2H3,(H,52,53)/b8-6-,14-12-,20-18-,23-21-
• InChIKey: KGDSCJGRBFCSOY-ZQMIZWQCSA-N
• XLogP: 14.75
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.25
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-tetracos-13-enoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-tetracos-13-enoate (CID 138193171) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-tetracos-13-enoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-tetracos-13-enoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-tetracos-13-enoate?

The InChIKey is KGDSCJGRBFCSOY-ZQMIZWQCSA-N. The full InChI is InChI=1S/C49H92NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50)46-54-44-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,48H,3-5,7,9-11,13,15-17,19,22,24-47,50H2,1-2H3,(H,52,53)/b8-6-,14-12-,20-18-,23-21-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-tetracos-13-enoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-tetracos-13-enoate has a molecular weight of 838.25 g/mol, XLogP of 14.75, 46 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 138193171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).