[3-[hydroxy-[2-hydroxy-3-[hydroxy-(3-octadecanoyloxy-2-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

C79H138O17P2 — CID 138145915

About [3-[hydroxy-[2-hydroxy-3-[hydroxy-(3-octadecanoyloxy-2-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

[3-[hydroxy-[2-hydroxy-3-[hydroxy-(3-octadecanoyloxy-2-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (PubChem CID 138145915) has the molecular formula C79H138O17P2 and a molecular weight of 1421.90 g/mol. Its IUPAC name is [3-[hydroxy-[2-hydroxy-3-[hydroxy-(3-octadecanoyloxy-2-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [3-[hydroxy-[2-hydroxy-3-[hydroxy-(3-octadecanoyloxy-2-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• PubChem CID: 138145915
• Molecular Formula: C79H138O17P2
• Molecular Weight: 1421.90 g/mol
• Exact Mass: 1420.94
• IUPAC Name: [3-[hydroxy-[2-hydroxy-3-[hydroxy-(3-octadecanoyloxy-2-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C79H138O17P2/c1-5-9-13-17-21-25-29-32-35-36-39-41-45-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-34-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-43-28-24-20-16-12-8-4)69-89-76(81)63-59-55-51-47-44-40-37-33-30-26-22-18-14-10-6-2/h9,11,13,15,21,23,25,27,32,34-35,38-39,41,46,50,73-75,80H,5-8,10,12,14,16-20,22,24,26,28-31,33,36-37,40,42-45,47-49,51-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,15-11-,25-21-,27-23-,35-32-,38-34-,41-39-,50-46-
• InChIKey: DPDBEJTWIYPKFQ-BOKHXMRESA-N
• XLogP: 22.00
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 72
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.90
LogP ≤ 5	22.00
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-octadecanoyloxy-2-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The IUPAC name of [3-[hydroxy-[2-hydroxy-3-[hydroxy-(3-octadecanoyloxy-2-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (CID 138145915) is [3-[hydroxy-[2-hydroxy-3-[hydroxy-(3-octadecanoyloxy-2-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [3-[hydroxy-[2-hydroxy-3-[hydroxy-(3-octadecanoyloxy-2-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The canonical SMILES for [3-[hydroxy-[2-hydroxy-3-[hydroxy-(3-octadecanoyloxy-2-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[hydroxy-[2-hydroxy-3-[hydroxy-(3-octadecanoyloxy-2-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The InChIKey is DPDBEJTWIYPKFQ-BOKHXMRESA-N. The full InChI is InChI=1S/C79H138O17P2/c1-5-9-13-17-21-25-29-32-35-36-39-41-45-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-34-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-43-28-24-20-16-12-8-4)69-89-76(81)63-59-55-51-47-44-40-37-33-30-26-22-18-14-10-6-2/h9,11,13,15,21,23,25,27,32,34-35,38-39,41,46,50,73-75,80H,5-8,10,12,14,16-20,22,24,26,28-31,33,36-37,40,42-45,47-49,51-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,15-11-,25-21-,27-23-,35-32-,38-34-,41-39-,50-46-.

What are the key properties of [3-[hydroxy-[2-hydroxy-3-[hydroxy-(3-octadecanoyloxy-2-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

[3-[hydroxy-[2-hydroxy-3-[hydroxy-(3-octadecanoyloxy-2-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate has a molecular weight of 1421.90 g/mol, XLogP of 22.00, 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-octadecanoyloxy-2-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 138145915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).