[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate

C41H74NO7P — CID 138123977

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate (PubChem CID 138123977) has the molecular formula C41H74NO7P and a molecular weight of 724.02 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate
• PubChem CID: 138123977
• Molecular Formula: C41H74NO7P
• Molecular Weight: 724.02 g/mol
• Exact Mass: 723.52
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCC
• InChI: InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-18,40H,3-4,6,9,12,15,19-39,42H2,1-2H3,(H,44,45)/b7-5-,10-8-,13-11-,16-14-,18-17-
• InChIKey: AZMKIWYYMHQBHM-NOGDRUJUSA-N
• XLogP: 11.41
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.02
LogP ≤ 5	11.41
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] (9Z,12Z)-hexadeca-9,12-dienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate (CID 138123977) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate?

The InChIKey is AZMKIWYYMHQBHM-NOGDRUJUSA-N. The full InChI is InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-18,40H,3-4,6,9,12,15,19-39,42H2,1-2H3,(H,44,45)/b7-5-,10-8-,13-11-,16-14-,18-17-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (9Z,12Z)-hexadeca-9,12-dienoate has a molecular weight of 724.02 g/mol, XLogP of 11.41, 37 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] (9Z,12Z)-hexadeca-9,12-dienoate is sourced from PubChem (CID 138123977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).