[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate

C46H78NO8P — CID 138196623

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 138196623) has the molecular formula C46H78NO8P and a molecular weight of 804.10 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 138196623
• Molecular Formula: C46H78NO8P
• Molecular Weight: 804.10 g/mol
• Exact Mass: 803.55
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C46H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47)55-46(49)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-21,25,27,31,33,44H,3-5,7,9-11,16-17,22-24,26,28-30,32,34-43,47H2,1-2H3,(H,50,51)/b8-6-,14-12-,15-13-,20-18-,21-19-,27-25-,33-31-
• InChIKey: KQXMVXFNHFXGHT-KNAUSVMISA-N
• XLogP: 12.44
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.10
LogP ≤ 5	12.44
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 [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (CID 138196623) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is KQXMVXFNHFXGHT-KNAUSVMISA-N. The full InChI is InChI=1S/C46H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47)55-46(49)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-21,25,27,31,33,44H,3-5,7,9-11,16-17,22-24,26,28-30,32,34-43,47H2,1-2H3,(H,50,51)/b8-6-,14-12-,15-13-,20-18-,21-19-,27-25-,33-31-.

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 804.10 g/mol, XLogP of 12.44, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 138196623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).