[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

C49H82NO9P — CID 156987356

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (PubChem CID 156987356) has the molecular formula C49H82NO9P and a molecular weight of 860.17 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
• PubChem CID: 156987356
• Molecular Formula: C49H82NO9P
• Molecular Weight: 860.17 g/mol
• Exact Mass: 859.57
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
• SMILES: CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C49H82NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-32-36-40-48(52)56-44-47(45-58-60(54,55)57-43-42-50)59-49(53)41-37-33-30-27-24-21-18-19-22-25-28-31-35-39-46(51)38-34-6-4-2/h6,9-10,12-13,19,21-22,24,28,30-31,33-35,39,46-47,51H,3-5,7-8,11,14-18,20,23,25-27,29,32,36-38,40-45,50H2,1-2H3,(H,54,55)/b10-9-,13-12-,22-19-,24-21-,31-28+,33-30-,34-6-,39-35+/t46?,47-/m1/s1
• InChIKey: HZFXBSKOKXWIKN-WGHQNAJNSA-N
• XLogP: 12.36
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.17
LogP ≤ 5	12.36
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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (CID 156987356) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The InChIKey is HZFXBSKOKXWIKN-WGHQNAJNSA-N. The full InChI is InChI=1S/C49H82NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-32-36-40-48(52)56-44-47(45-58-60(54,55)57-43-42-50)59-49(53)41-37-33-30-27-24-21-18-19-22-25-28-31-35-39-46(51)38-34-6-4-2/h6,9-10,12-13,19,21-22,24,28,30-31,33-35,39,46-47,51H,3-5,7-8,11,14-18,20,23,25-27,29,32,36-38,40-45,50H2,1-2H3,(H,54,55)/b10-9-,13-12-,22-19-,24-21-,31-28+,33-30-,34-6-,39-35+/t46?,47-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate has a molecular weight of 860.17 g/mol, XLogP of 12.36, 41 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is sourced from PubChem (CID 156987356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).