[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

C43H74NO8P — CID 156988600

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (PubChem CID 156988600) has the molecular formula C43H74NO8P and a molecular weight of 764.04 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
• PubChem CID: 156988600
• Molecular Formula: C43H74NO8P
• Molecular Weight: 764.04 g/mol
• Exact Mass: 763.52
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (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)O[C@H](CO/C=C/CCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-31-28-30-34-41(45)33-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,28-30,32-33,37,41-42,45H,3-5,7,9-11,13,15-17,19,21-23,25,27,31,34-36,38-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,20-18-,26-24-,30-28-,33-29-,37-32+/t41?,42-/m1/s1
• InChIKey: PZMCLXKKXRSFRS-UELHVQMLSA-N
• XLogP: 11.06
• TPSA: 137.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.04
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (CID 156988600) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (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)O[C@H](CO/C=C/CCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The InChIKey is PZMCLXKKXRSFRS-UELHVQMLSA-N. The full InChI is InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-31-28-30-34-41(45)33-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,28-30,32-33,37,41-42,45H,3-5,7,9-11,13,15-17,19,21-23,25,27,31,34-36,38-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,20-18-,26-24-,30-28-,33-29-,37-32+/t41?,42-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate has a molecular weight of 764.04 g/mol, XLogP of 11.06, 37 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate is sourced from PubChem (CID 156988600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).