[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate

C79H148O17P2 — CID 131767411

About [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate (PubChem CID 131767411) has the molecular formula C79H148O17P2 and a molecular weight of 1431.98 g/mol. Its IUPAC name is [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate
• PubChem CID: 131767411
• Molecular Formula: C79H148O17P2
• Molecular Weight: 1431.98 g/mol
• Exact Mass: 1431.02
• IUPAC Name: [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C79H148O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h26,28,30,32,35,38,73-75,80H,5-25,27,29,31,33-34,36-37,39-72H2,1-4H3,(H,85,86)(H,87,88)/b30-26-,32-28-,38-35-/t73-,74+,75+/m0/s1
• InChIKey: GVMNKRXGHJIVSP-HLTLOABFSA-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)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate?

The IUPAC name of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate (CID 131767411) is [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate.

What is the SMILES notation for [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate?

The canonical SMILES for [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate is CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate?

The InChIKey is GVMNKRXGHJIVSP-HLTLOABFSA-N. The full InChI is InChI=1S/C79H148O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h26,28,30,32,35,38,73-75,80H,5-25,27,29,31,33-34,36-37,39-72H2,1-4H3,(H,85,86)(H,87,88)/b30-26-,32-28-,38-35-/t73-,74+,75+/m0/s1.

What are the key properties of [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate?

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] 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)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate is sourced from PubChem (CID 131767411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).