[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] tetracosanoate

C49H90NO9P — CID 156987805

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] tetracosanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] tetracosanoate (PubChem CID 156987805) has the molecular formula C49H90NO9P and a molecular weight of 868.23 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] tetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] tetracosanoate
• PubChem CID: 156987805
• Molecular Formula: C49H90NO9P
• Molecular Weight: 868.23 g/mol
• Exact Mass: 867.64
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] tetracosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)CC)COP(=O)(O)OCCN
• InChI: InChI=1S/C49H90NO9P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-35-38-41-49(53)59-47(45-58-60(54,55)57-43-42-50)44-56-48(52)40-37-34-31-28-25-22-20-19-21-24-27-30-33-36-39-46(51)4-2/h20-22,24,28,30-31,33,46-47,51H,3-19,23,25-27,29,32,34-45,50H2,1-2H3,(H,54,55)/b22-20-,24-21-,31-28-,33-30-/t46-,47+/m0/s1
• InChIKey: VRSGNXHTIUXMKK-LWUGOUTMSA-N
• XLogP: 13.25
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.23
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] tetracosanoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] tetracosanoate (CID 156987805) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] tetracosanoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] tetracosanoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)CC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] tetracosanoate?

The InChIKey is VRSGNXHTIUXMKK-LWUGOUTMSA-N. The full InChI is InChI=1S/C49H90NO9P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-35-38-41-49(53)59-47(45-58-60(54,55)57-43-42-50)44-56-48(52)40-37-34-31-28-25-22-20-19-21-24-27-30-33-36-39-46(51)4-2/h20-22,24,28,30-31,33,46-47,51H,3-19,23,25-27,29,32,34-45,50H2,1-2H3,(H,54,55)/b22-20-,24-21-,31-28-,33-30-/t46-,47+/m0/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] tetracosanoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] tetracosanoate has a molecular weight of 868.23 g/mol, XLogP of 13.25, 45 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 156987805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).