[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate

C79H148O17P2 — CID 118701856

About [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate (PubChem CID 118701856) has the molecular formula C79H148O17P2 and a molecular weight of 1431.98 g/mol. Its IUPAC name is [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate
• PubChem CID: 118701856
• Molecular Formula: C79H148O17P2
• Molecular Weight: 1431.98 g/mol
• Exact Mass: 1431.02
• IUPAC Name: [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C79H148O17P2/c1-5-9-13-17-21-25-29-33-36-40-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(69-89-76(81)63-59-55-51-47-43-39-32-28-24-20-16-12-8-4)95-78(83)65-61-57-53-49-45-41-37-34-30-26-22-18-14-10-6-2/h21,25,33,35-36,38,73-75,80H,5-20,22-24,26-32,34,37,39-72H2,1-4H3,(H,85,86)(H,87,88)/b25-21-,36-33-,38-35-/t73-,74-,75-/m1/s1
• InChIKey: GRDUHQQYXHKCAH-CTUFLDJGSA-N
• XLogP: 23.12
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 77
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1431.98
LogP ≤ 5	23.12
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 [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate?

The IUPAC name of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate (CID 118701856) is [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate.

What is the SMILES notation for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate?

The canonical SMILES for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate?

The InChIKey is GRDUHQQYXHKCAH-CTUFLDJGSA-N. The full InChI is InChI=1S/C79H148O17P2/c1-5-9-13-17-21-25-29-33-36-40-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(69-89-76(81)63-59-55-51-47-43-39-32-28-24-20-16-12-8-4)95-78(83)65-61-57-53-49-45-41-37-34-30-26-22-18-14-10-6-2/h21,25,33,35-36,38,73-75,80H,5-20,22-24,26-32,34,37,39-72H2,1-4H3,(H,85,86)(H,87,88)/b25-21-,36-33-,38-35-/t73-,74-,75-/m1/s1.

What are the key properties of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate?

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate has a molecular weight of 1431.98 g/mol, XLogP of 23.12, 77 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate is sourced from PubChem (CID 118701856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).