[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] icosanoate

C78H148O17P2 — CID 156939843

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] icosanoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] icosanoate (PubChem CID 156939843) has the molecular formula C78H148O17P2 and a molecular weight of 1419.97 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] icosanoate
• PubChem CID: 156939843
• Molecular Formula: C78H148O17P2
• Molecular Weight: 1419.97 g/mol
• Exact Mass: 1419.02
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] icosanoate
• SMILES: CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C78H148O17P2/c1-6-10-13-16-19-22-25-28-31-32-35-38-41-44-47-54-59-63-77(82)94-73(67-88-75(80)61-56-51-45-42-39-36-33-29-26-23-20-17-14-11-7-2)69-92-96(84,85)90-65-72(79)66-91-97(86,87)93-70-74(68-89-76(81)62-57-52-49-48-50-55-60-71(5)9-4)95-78(83)64-58-53-46-43-40-37-34-30-27-24-21-18-15-12-8-3/h23,26,29,33,71-74,79H,6-22,24-25,27-28,30-32,34-70H2,1-5H3,(H,84,85)(H,86,87)/b26-23-,33-29-/t71?,72-,73-,74-/m1/s1
• InChIKey: AFVRQJHWYRSJRL-GNQLFCDQSA-N
• XLogP: 22.81
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 76
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.97
LogP ≤ 5	22.81
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] icosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] icosanoate (CID 156939843) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] icosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] icosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] icosanoate is CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] icosanoate?

The InChIKey is AFVRQJHWYRSJRL-GNQLFCDQSA-N. The full InChI is InChI=1S/C78H148O17P2/c1-6-10-13-16-19-22-25-28-31-32-35-38-41-44-47-54-59-63-77(82)94-73(67-88-75(80)61-56-51-45-42-39-36-33-29-26-23-20-17-14-11-7-2)69-92-96(84,85)90-65-72(79)66-91-97(86,87)93-70-74(68-89-76(81)62-57-52-49-48-50-55-60-71(5)9-4)95-78(83)64-58-53-46-43-40-37-34-30-27-24-21-18-15-12-8-3/h23,26,29,33,71-74,79H,6-22,24-25,27-28,30-32,34-70H2,1-5H3,(H,84,85)(H,86,87)/b26-23-,33-29-/t71?,72-,73-,74-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] icosanoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] icosanoate has a molecular weight of 1419.97 g/mol, XLogP of 22.81, 76 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] icosanoate is sourced from PubChem (CID 156939843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).