[3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C93H146O17P2 — CID 138155719

About [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 138155719) has the molecular formula C93H146O17P2 and a molecular weight of 1598.12 g/mol. Its IUPAC name is [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 138155719
• Molecular Formula: C93H146O17P2
• Molecular Weight: 1598.12 g/mol
• Exact Mass: 1597.00
• IUPAC Name: [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C93H146O17P2/c1-5-9-13-17-21-25-29-33-37-41-43-47-50-54-58-62-66-70-74-78-91(96)104-84-89(110-93(98)80-76-72-68-64-60-56-52-48-44-42-38-34-30-26-22-18-14-10-6-2)86-108-112(101,102)106-82-87(94)81-105-111(99,100)107-85-88(109-92(97)79-75-71-67-63-59-55-51-46-40-36-32-28-24-20-16-12-8-4)83-103-90(95)77-73-69-65-61-57-53-49-45-39-35-31-27-23-19-15-11-7-3/h9-16,21-28,33-40,43-44,47-49,51,53,55,61,63,65,67,87-89,94H,5-8,17-20,29-32,41-42,45-46,50,52,54,56-60,62,64,66,68-86H2,1-4H3,(H,99,100)(H,101,102)/b13-9-,14-10-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-,47-43-,48-44-,53-49-,55-51-,65-61-,67-63-
• InChIKey: FTSHKNKEQXIPAZ-NVENPPJDSA-N
• XLogP: 25.22
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 76
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.12
LogP ≤ 5	25.22
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-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 138155719) is [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is FTSHKNKEQXIPAZ-NVENPPJDSA-N. The full InChI is InChI=1S/C93H146O17P2/c1-5-9-13-17-21-25-29-33-37-41-43-47-50-54-58-62-66-70-74-78-91(96)104-84-89(110-93(98)80-76-72-68-64-60-56-52-48-44-42-38-34-30-26-22-18-14-10-6-2)86-108-112(101,102)106-82-87(94)81-105-111(99,100)107-85-88(109-92(97)79-75-71-67-63-59-55-51-46-40-36-32-28-24-20-16-12-8-4)83-103-90(95)77-73-69-65-61-57-53-49-45-39-35-31-27-23-19-15-11-7-3/h9-16,21-28,33-40,43-44,47-49,51,53,55,61,63,65,67,87-89,94H,5-8,17-20,29-32,41-42,45-46,50,52,54,56-60,62,64,66,68-86H2,1-4H3,(H,99,100)(H,101,102)/b13-9-,14-10-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-,47-43-,48-44-,53-49-,55-51-,65-61-,67-63-.

What are the key properties of [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 1598.12 g/mol, XLogP of 25.22, 76 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 138155719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).