[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C89H138O17P2 — CID 138271893

About [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 138271893) has the molecular formula C89H138O17P2 and a molecular weight of 1542.01 g/mol. Its IUPAC name is [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 138271893
• Molecular Formula: C89H138O17P2
• Molecular Weight: 1542.01 g/mol
• Exact Mass: 1540.94
• IUPAC Name: [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/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/C89H138O17P2/c1-5-9-13-17-21-25-29-33-37-40-41-44-47-50-54-58-62-66-70-74-87(92)100-80-85(106-89(94)76-72-68-64-60-56-52-48-43-39-35-31-27-23-19-15-11-7-3)82-104-108(97,98)102-78-83(90)77-101-107(95,96)103-81-84(105-88(93)75-71-67-63-59-55-51-45-36-32-28-24-20-16-12-8-4)79-99-86(91)73-69-65-61-57-53-49-46-42-38-34-30-26-22-18-14-10-6-2/h9-16,21-28,33-39,41,44-46,48-50,52,54,57,60-61,64,83-85,90H,5-8,17-20,29-32,40,42-43,47,51,53,55-56,58-59,62-63,65-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,14-10-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,44-41-,45-36-,49-46-,52-48-,54-50-,61-57-,64-60-
• InChIKey: UJSZWSWIDYHJMC-AQLPRGINSA-N
• XLogP: 23.66
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 72
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1542.01
LogP ≤ 5	23.66
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-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 138271893) is [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/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-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is UJSZWSWIDYHJMC-AQLPRGINSA-N. The full InChI is InChI=1S/C89H138O17P2/c1-5-9-13-17-21-25-29-33-37-40-41-44-47-50-54-58-62-66-70-74-87(92)100-80-85(106-89(94)76-72-68-64-60-56-52-48-43-39-35-31-27-23-19-15-11-7-3)82-104-108(97,98)102-78-83(90)77-101-107(95,96)103-81-84(105-88(93)75-71-67-63-59-55-51-45-36-32-28-24-20-16-12-8-4)79-99-86(91)73-69-65-61-57-53-49-46-42-38-34-30-26-22-18-14-10-6-2/h9-16,21-28,33-39,41,44-46,48-50,52,54,57,60-61,64,83-85,90H,5-8,17-20,29-32,40,42-43,47,51,53,55-56,58-59,62-63,65-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,14-10-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,44-41-,45-36-,49-46-,52-48-,54-50-,61-57-,64-60-.

What are the key properties of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 1542.01 g/mol, XLogP of 23.66, 72 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 138271893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).