[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoate

C71H122O16P2 — CID 165313158

About [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoate

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoate (PubChem CID 165313158) has the molecular formula C71H122O16P2 and a molecular weight of 1293.69 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoate
• PubChem CID: 165313158
• Molecular Formula: C71H122O16P2
• Molecular Weight: 1293.69 g/mol
• Exact Mass: 1292.82
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-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(O)COC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C71H122O16P2/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-34-35-37-39-40-43-45-48-51-54-57-69(74)81-60-66(72)61-83-88(77,78)84-62-67(73)63-85-89(79,80)86-65-68(87-71(76)59-56-53-50-47-42-21-18-15-12-9-6-3)64-82-70(75)58-55-52-49-46-44-41-38-36-27-25-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-27,29-30,32-33,38,41,46,49,66-68,72-73H,4-7,9-10,12-15,18,21-23,28,31,34-37,39-40,42-45,47-48,50-65H2,1-3H3,(H,77,78)(H,79,80)/b11-8-,19-16-,20-17-,26-24-,27-25-,30-29-,33-32-,41-38-,49-46-
• InChIKey: VZWOTLUADVKANY-OIBUEWNTSA-N
• XLogP: 18.86
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 64
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.69
LogP ≤ 5	18.86
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 [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoate (CID 165313158) is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-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(O)COC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoate?

The InChIKey is VZWOTLUADVKANY-OIBUEWNTSA-N. The full InChI is InChI=1S/C71H122O16P2/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-34-35-37-39-40-43-45-48-51-54-57-69(74)81-60-66(72)61-83-88(77,78)84-62-67(73)63-85-89(79,80)86-65-68(87-71(76)59-56-53-50-47-42-21-18-15-12-9-6-3)64-82-70(75)58-55-52-49-46-44-41-38-36-27-25-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-27,29-30,32-33,38,41,46,49,66-68,72-73H,4-7,9-10,12-15,18,21-23,28,31,34-37,39-40,42-45,47-48,50-65H2,1-3H3,(H,77,78)(H,79,80)/b11-8-,19-16-,20-17-,26-24-,27-25-,30-29-,33-32-,41-38-,49-46-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoate?

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoate has a molecular weight of 1293.69 g/mol, XLogP of 18.86, 64 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoate is sourced from PubChem (CID 165313158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).