[(2R)-2-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate

C79H150O17P2 — CID 118702469

About [(2R)-2-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate

[(2R)-2-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate (PubChem CID 118702469) has the molecular formula C79H150O17P2 and a molecular weight of 1434.00 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate
• PubChem CID: 118702469
• Molecular Formula: C79H150O17P2
• Molecular Weight: 1434.00 g/mol
• Exact Mass: 1433.03
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate
• 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)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C79H150O17P2/c1-5-9-13-17-21-25-29-33-35-36-38-42-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-40-32-28-24-20-16-12-8-4)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-45-39-31-27-23-19-15-11-7-3)69-89-76(81)63-59-55-51-47-43-41-37-34-30-26-22-18-14-10-6-2/h22,26,34,37,73-75,80H,5-21,23-25,27-33,35-36,38-72H2,1-4H3,(H,85,86)(H,87,88)/b26-22-,37-34-/t73-,74-,75-/m1/s1
• InChIKey: CLGLQOQOULHFNE-SROLQZIESA-N
• XLogP: 23.34
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 78
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.00
LogP ≤ 5	23.34
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)-2-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate?

The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate (CID 118702469) is [(2R)-2-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate.

What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate?

The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate 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)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate?

The InChIKey is CLGLQOQOULHFNE-SROLQZIESA-N. The full InChI is InChI=1S/C79H150O17P2/c1-5-9-13-17-21-25-29-33-35-36-38-42-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-40-32-28-24-20-16-12-8-4)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-45-39-31-27-23-19-15-11-7-3)69-89-76(81)63-59-55-51-47-43-41-37-34-30-26-22-18-14-10-6-2/h22,26,34,37,73-75,80H,5-21,23-25,27-33,35-36,38-72H2,1-4H3,(H,85,86)(H,87,88)/b26-22-,37-34-/t73-,74-,75-/m1/s1.

What are the key properties of [(2R)-2-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate?

[(2R)-2-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate has a molecular weight of 1434.00 g/mol, XLogP of 23.34, 78 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate is sourced from PubChem (CID 118702469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).