[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

C47H72NO9P — CID 156965977

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (PubChem CID 156965977) has the molecular formula C47H72NO9P and a molecular weight of 826.06 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
• PubChem CID: 156965977
• Molecular Formula: C47H72NO9P
• Molecular Weight: 826.06 g/mol
• Exact Mass: 825.49
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C47H72NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-34-39-47(51)57-45(43-56-58(52,53)55-41-40-48)42-54-46(50)38-35-31-33-37-44(49)36-32-29-27-25-23-21-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-23,26-29,31-33,36,44-45,49H,3-4,9-10,15-16,19,24-25,30,34-35,37-43,48H2,1-2H3,(H,52,53)/b7-5-,8-6-,13-11-,14-12-,18-17-,22-20-,23-21-,28-26-,29-27-,33-31-,36-32-/t44?,45-/m1/s1
• InChIKey: DQXBWHPLYTXRCR-RAZVXUCPSA-N
• XLogP: 10.90
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.06
LogP ≤ 5	10.90
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,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (CID 156965977) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The InChIKey is DQXBWHPLYTXRCR-RAZVXUCPSA-N. The full InChI is InChI=1S/C47H72NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-34-39-47(51)57-45(43-56-58(52,53)55-41-40-48)42-54-46(50)38-35-31-33-37-44(49)36-32-29-27-25-23-21-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-23,26-29,31-33,36,44-45,49H,3-4,9-10,15-16,19,24-25,30,34-35,37-43,48H2,1-2H3,(H,52,53)/b7-5-,8-6-,13-11-,14-12-,18-17-,22-20-,23-21-,28-26-,29-27-,33-31-,36-32-/t44?,45-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate has a molecular weight of 826.06 g/mol, XLogP of 10.90, 36 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,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate is sourced from PubChem (CID 156965977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).