[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] docosanoate

C47H84NO9P — CID 156987130

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] docosanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] docosanoate (PubChem CID 156987130) has the molecular formula C47H84NO9P and a molecular weight of 838.16 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] docosanoate
• PubChem CID: 156987130
• Molecular Formula: C47H84NO9P
• Molecular Weight: 838.16 g/mol
• Exact Mass: 837.59
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] docosanoate
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C47H84NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-30-34-38-46(50)54-42-45(43-56-58(52,53)55-41-40-48)57-47(51)39-35-31-27-24-23-25-29-33-37-44(49)36-32-28-10-8-6-4-2/h6,8,24-25,27-29,32-33,37,44-45,49H,3-5,7,9-23,26,30-31,34-36,38-43,48H2,1-2H3,(H,52,53)/b8-6-,27-24-,29-25-,32-28-,37-33+/t44?,45-/m1/s1
• InChIKey: HEWYJEXAVRPFRX-DQGZFIGGSA-N
• XLogP: 12.25
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.16
LogP ≤ 5	12.25
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] docosanoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] docosanoate (CID 156987130) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] docosanoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] docosanoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] docosanoate is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] docosanoate?

The InChIKey is HEWYJEXAVRPFRX-DQGZFIGGSA-N. The full InChI is InChI=1S/C47H84NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-30-34-38-46(50)54-42-45(43-56-58(52,53)55-41-40-48)57-47(51)39-35-31-27-24-23-25-29-33-37-44(49)36-32-28-10-8-6-4-2/h6,8,24-25,27-29,32-33,37,44-45,49H,3-5,7,9-23,26,30-31,34-36,38-43,48H2,1-2H3,(H,52,53)/b8-6-,27-24-,29-25-,32-28-,37-33+/t44?,45-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] docosanoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] docosanoate has a molecular weight of 838.16 g/mol, XLogP of 12.25, 42 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] docosanoate is sourced from PubChem (CID 156987130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).