[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (Z)-nonadec-9-enoate

C46H80NO7P — CID 138289140

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (Z)-nonadec-9-enoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (Z)-nonadec-9-enoate (PubChem CID 138289140) has the molecular formula C46H80NO7P and a molecular weight of 790.12 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (Z)-nonadec-9-enoate
• PubChem CID: 138289140
• Molecular Formula: C46H80NO7P
• Molecular Weight: 790.12 g/mol
• Exact Mass: 789.57
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (Z)-nonadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C46H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-41-51-43-45(44-53-55(49,50)52-42-40-47)54-46(48)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25-26,28,32,34,45H,3-4,6,8-10,12,14-16,18,21,24,27,29-31,33,35-44,47H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,23-22-,25-20-,28-26-,34-32-
• InChIKey: WLKURHIZNZUMIS-PJGKKCKYSA-N
• XLogP: 12.91
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.12
LogP ≤ 5	12.91
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-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (Z)-nonadec-9-enoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (Z)-nonadec-9-enoate (CID 138289140) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (Z)-nonadec-9-enoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (Z)-nonadec-9-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (Z)-nonadec-9-enoate?

The InChIKey is WLKURHIZNZUMIS-PJGKKCKYSA-N. The full InChI is InChI=1S/C46H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-41-51-43-45(44-53-55(49,50)52-42-40-47)54-46(48)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25-26,28,32,34,45H,3-4,6,8-10,12,14-16,18,21,24,27,29-31,33,35-44,47H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,23-22-,25-20-,28-26-,34-32-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (Z)-nonadec-9-enoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (Z)-nonadec-9-enoate has a molecular weight of 790.12 g/mol, XLogP of 12.91, 40 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-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 138289140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).