[3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate

C87H138O16P2 — CID 165263954

About [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate

[3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate (PubChem CID 165263954) has the molecular formula C87H138O16P2 and a molecular weight of 1501.99 g/mol. Its IUPAC name is [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate.

Molecular Properties

• Compound Name: [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate
• PubChem CID: 165263954
• Molecular Formula: C87H138O16P2
• Molecular Weight: 1501.99 g/mol
• Exact Mass: 1500.95
• IUPAC Name: [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C87H138O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-37-38-39-40-41-42-43-45-48-49-52-55-58-61-64-67-70-73-85(90)97-76-82(88)77-99-104(93,94)100-78-83(89)79-101-105(95,96)102-81-84(103-87(92)75-72-69-66-63-60-57-54-51-46-33-30-27-24-21-18-15-12-9-6-3)80-98-86(91)74-71-68-65-62-59-56-53-50-47-44-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-36,38-39,41-42,44,46,50-51,53,57,60,66,69,82-84,88-89H,4-6,13-15,22-24,31-33,37,40,43,45,47-49,52,54-56,58-59,61-65,67-68,70-81H2,1-3H3,(H,93,94)(H,95,96)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,39-38-,42-41-,44-35-,51-46-,53-50-,60-57-,69-66-
• InChIKey: NTBLXKNYKBQCIG-VPTXCKAKSA-N
• XLogP: 23.31
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 72
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.99
LogP ≤ 5	23.31
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-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate?

The IUPAC name of [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate (CID 165263954) is [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate.

What is the SMILES notation for [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate?

The canonical SMILES for [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate?

The InChIKey is NTBLXKNYKBQCIG-VPTXCKAKSA-N. The full InChI is InChI=1S/C87H138O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-37-38-39-40-41-42-43-45-48-49-52-55-58-61-64-67-70-73-85(90)97-76-82(88)77-99-104(93,94)100-78-83(89)79-101-105(95,96)102-81-84(103-87(92)75-72-69-66-63-60-57-54-51-46-33-30-27-24-21-18-15-12-9-6-3)80-98-86(91)74-71-68-65-62-59-56-53-50-47-44-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-36,38-39,41-42,44,46,50-51,53,57,60,66,69,82-84,88-89H,4-6,13-15,22-24,31-33,37,40,43,45,47-49,52,54-56,58-59,61-65,67-68,70-81H2,1-3H3,(H,93,94)(H,95,96)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,39-38-,42-41-,44-35-,51-46-,53-50-,60-57-,69-66-.

What are the key properties of [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate?

[3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate has a molecular weight of 1501.99 g/mol, XLogP of 23.31, 72 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate is sourced from PubChem (CID 165263954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).