[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] (Z)-docos-13-enoate

C47H82NO9P — CID 156987216

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] (Z)-docos-13-enoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] (Z)-docos-13-enoate (PubChem CID 156987216) has the molecular formula C47H82NO9P and a molecular weight of 836.14 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] (Z)-docos-13-enoate
• PubChem CID: 156987216
• Molecular Formula: C47H82NO9P
• Molecular Weight: 836.14 g/mol
• Exact Mass: 835.57
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] (Z)-docos-13-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C47H82NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38-46(50)54-42-45(43-56-58(52,53)55-41-40-48)57-47(51)39-35-37-44(49)36-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h12,14,17-18,23,25,29,31,33,36,45H,3-11,13,15-16,19-22,24,26-28,30,32,34-35,37-43,48H2,1-2H3,(H,52,53)/b14-12-,18-17-,25-23-,31-29-,36-33+/t45-/m1/s1
• InChIKey: QDXDFAHCPYOCAR-JROBVZBYSA-N
• XLogP: 12.46
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.14
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	2
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': 'Michael_acceptor_1', '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-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] (Z)-docos-13-enoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] (Z)-docos-13-enoate (CID 156987216) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] (Z)-docos-13-enoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] (Z)-docos-13-enoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] (Z)-docos-13-enoate is CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] (Z)-docos-13-enoate?

The InChIKey is QDXDFAHCPYOCAR-JROBVZBYSA-N. The full InChI is InChI=1S/C47H82NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38-46(50)54-42-45(43-56-58(52,53)55-41-40-48)57-47(51)39-35-37-44(49)36-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h12,14,17-18,23,25,29,31,33,36,45H,3-11,13,15-16,19-22,24,26-28,30,32,34-35,37-43,48H2,1-2H3,(H,52,53)/b14-12-,18-17-,25-23-,31-29-,36-33+/t45-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] (Z)-docos-13-enoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] (Z)-docos-13-enoate has a molecular weight of 836.14 g/mol, XLogP of 12.46, 42 rotatable bonds, 2 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-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] (Z)-docos-13-enoate is sourced from PubChem (CID 156987216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).