[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

C47H84NO7P — CID 138149368

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (PubChem CID 138149368) has the molecular formula C47H84NO7P and a molecular weight of 806.16 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• PubChem CID: 138149368
• Molecular Formula: C47H84NO7P
• Molecular Weight: 806.16 g/mol
• Exact Mass: 805.60
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\C/C=C\CCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-17,19,21-22,46H,3-4,6,9,12,15,18,20,23-45,48H2,1-2H3,(H,50,51)/b7-5-,10-8-,13-11-,16-14-,19-17-,22-21-
• InChIKey: FAAPFYRNGOUEIO-OWHSQDTASA-N
• XLogP: 13.53
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.16
LogP ≤ 5	13.53
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-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate (CID 138149368) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\C/C=C\CCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

The InChIKey is FAAPFYRNGOUEIO-OWHSQDTASA-N. The full InChI is InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-17,19,21-22,46H,3-4,6,9,12,15,18,20,23-45,48H2,1-2H3,(H,50,51)/b7-5-,10-8-,13-11-,16-14-,19-17-,22-21-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate has a molecular weight of 806.16 g/mol, XLogP of 13.53, 42 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-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate is sourced from PubChem (CID 138149368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).