[3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate

C83H134O16P2 — CID 165232670

About [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate

[3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate (PubChem CID 165232670) has the molecular formula C83H134O16P2 and a molecular weight of 1449.92 g/mol. Its IUPAC name is [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate.

Molecular Properties

• Compound Name: [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate
• PubChem CID: 165232670
• Molecular Formula: C83H134O16P2
• Molecular Weight: 1449.92 g/mol
• Exact Mass: 1448.91
• IUPAC Name: [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C83H134O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-41-44-46-48-51-54-57-60-63-66-69-81(86)93-72-78(84)73-95-100(89,90)96-74-79(85)75-97-101(91,92)98-77-80(99-83(88)71-68-65-62-59-56-53-50-47-43-33-30-27-24-21-18-15-12-9-6-3)76-94-82(87)70-67-64-61-58-55-52-49-45-42-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-35,37-38,42-43,45,47,52,55,61,64,78-80,84-85H,4-6,13-15,22-24,31-33,36,39-41,44,46,48-51,53-54,56-60,62-63,65-77H2,1-3H3,(H,89,90)(H,91,92)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-34-,38-37-,45-42-,47-43-,55-52-,64-61-
• InChIKey: IYWGLUUHOMZNSZ-FBSVMDOTSA-N
• XLogP: 22.20
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 70
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.92
LogP ≤ 5	22.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

The IUPAC name of [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate (CID 165232670) is [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate.

What is the SMILES notation for [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

The canonical SMILES for [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

The InChIKey is IYWGLUUHOMZNSZ-FBSVMDOTSA-N. The full InChI is InChI=1S/C83H134O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-41-44-46-48-51-54-57-60-63-66-69-81(86)93-72-78(84)73-95-100(89,90)96-74-79(85)75-97-101(91,92)98-77-80(99-83(88)71-68-65-62-59-56-53-50-47-43-33-30-27-24-21-18-15-12-9-6-3)76-94-82(87)70-67-64-61-58-55-52-49-45-42-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-35,37-38,42-43,45,47,52,55,61,64,78-80,84-85H,4-6,13-15,22-24,31-33,36,39-41,44,46,48-51,53-54,56-60,62-63,65-77H2,1-3H3,(H,89,90)(H,91,92)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-34-,38-37-,45-42-,47-43-,55-52-,64-61-.

What are the key properties of [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

[3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate has a molecular weight of 1449.92 g/mol, XLogP of 22.20, 70 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate is sourced from PubChem (CID 165232670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).