[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate

C49H88NO11P — CID 156987939

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate (PubChem CID 156987939) has the molecular formula C49H88NO11P and a molecular weight of 898.21 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
• PubChem CID: 156987939
• Molecular Formula: C49H88NO11P
• Molecular Weight: 898.21 g/mol
• Exact Mass: 897.61
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC[C@@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@H](O)CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C49H88NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-32-38-49(55)61-45(43-60-62(56,57)59-41-40-50)42-58-48(54)39-33-37-47(53)46(52)36-31-27-25-24-26-30-35-44(51)34-29-6-4-2/h12-13,24-27,30-31,35-36,44-47,51-53H,3-11,14-23,28-29,32-34,37-43,50H2,1-2H3,(H,56,57)/b13-12-,26-24-,27-25+,35-30+,36-31+/t44-,45-,46-,47-/m1/s1
• InChIKey: UYUNHDAACJADGO-GFMMNYOXSA-N
• XLogP: 10.97
• TPSA: 195.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.21
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate (CID 156987939) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC[C@@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@H](O)CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

The InChIKey is UYUNHDAACJADGO-GFMMNYOXSA-N. The full InChI is InChI=1S/C49H88NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-32-38-49(55)61-45(43-60-62(56,57)59-41-40-50)42-58-48(54)39-33-37-47(53)46(52)36-31-27-25-24-26-30-35-44(51)34-29-6-4-2/h12-13,24-27,30-31,35-36,44-47,51-53H,3-11,14-23,28-29,32-34,37-43,50H2,1-2H3,(H,56,57)/b13-12-,26-24-,27-25+,35-30+,36-31+/t44-,45-,46-,47-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate has a molecular weight of 898.21 g/mol, XLogP of 10.97, 44 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 156987939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).