[3-[[3-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C89H158O17P2 — CID 138200429

About [3-[[3-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[3-[[3-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 138200429) has the molecular formula C89H158O17P2 and a molecular weight of 1562.17 g/mol. Its IUPAC name is [3-[[3-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [3-[[3-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 138200429
• Molecular Formula: C89H158O17P2
• Molecular Weight: 1562.17 g/mol
• Exact Mass: 1561.10
• IUPAC Name: [3-[[3-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C89H158O17P2/c1-5-9-13-17-21-25-29-33-37-39-41-43-47-49-53-57-61-65-69-73-86(91)99-79-84(105-88(93)75-71-67-63-59-55-51-45-35-31-27-23-19-15-11-7-3)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(106-89(94)76-72-68-64-60-56-52-46-36-32-28-24-20-16-12-8-4)80-100-87(92)74-70-66-62-58-54-50-48-44-42-40-38-34-30-26-22-18-14-10-6-2/h9-10,13-14,21-22,25-26,33-34,37-38,41-44,83-85,90H,5-8,11-12,15-20,23-24,27-32,35-36,39-40,45-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,14-10-,25-21-,26-22-,37-33-,38-34-,43-41-,44-42-
• InChIKey: LCRAOJKKEQKNOG-XNBHJAJGSA-N
• XLogP: 25.90
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 82
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1562.17
LogP ≤ 5	25.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [3-[[3-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 138200429) is [3-[[3-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for [3-[[3-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for [3-[[3-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[[3-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is LCRAOJKKEQKNOG-XNBHJAJGSA-N. The full InChI is InChI=1S/C89H158O17P2/c1-5-9-13-17-21-25-29-33-37-39-41-43-47-49-53-57-61-65-69-73-86(91)99-79-84(105-88(93)75-71-67-63-59-55-51-45-35-31-27-23-19-15-11-7-3)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(106-89(94)76-72-68-64-60-56-52-46-36-32-28-24-20-16-12-8-4)80-100-87(92)74-70-66-62-58-54-50-48-44-42-40-38-34-30-26-22-18-14-10-6-2/h9-10,13-14,21-22,25-26,33-34,37-38,41-44,83-85,90H,5-8,11-12,15-20,23-24,27-32,35-36,39-40,45-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,14-10-,25-21-,26-22-,37-33-,38-34-,43-41-,44-42-.

What are the key properties of [3-[[3-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[3-[[3-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 1562.17 g/mol, XLogP of 25.90, 82 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 138200429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).