[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-16-oxohexadec-8-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

C77H140O17P2 — CID 156908150

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-16-oxohexadec-8-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-16-oxohexadec-8-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 156908150) has the molecular formula C77H140O17P2 and a molecular weight of 1399.90 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-16-oxohexadec-8-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-16-oxohexadec-8-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 156908150
• Molecular Formula: C77H140O17P2
• Molecular Weight: 1399.90 g/mol
• Exact Mass: 1398.96
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-16-oxohexadec-8-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCC/C=C\CCCCCCC=O)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COCCCCCCC/C=C\CCCCCCC=O)OCCCCCCCCC/C=C\CCCCCCC=O
• InChI: InChI=1S/C77H140O17P2/c1-2-3-4-5-6-7-8-9-12-19-26-33-40-47-54-61-77(82)94-76(71-88-66-59-52-45-38-31-24-18-15-22-29-36-43-50-57-64-80)73-93-96(85,86)91-69-74(81)68-90-95(83,84)92-72-75(70-87-65-58-51-44-37-30-23-17-14-21-28-35-42-49-56-63-79)89-67-60-53-46-39-32-25-16-11-10-13-20-27-34-41-48-55-62-78/h6-7,9-10,12-15,17-18,62-64,74-76,81H,2-5,8,11,16,19-61,65-73H2,1H3,(H,83,84)(H,85,86)/b7-6-,12-9-,13-10-,17-14-,18-15-/t74-,75+,76+/m0/s1
• InChIKey: IGWXHMJUFGLRTB-AMWNXHRSSA-N
• XLogP: 20.85
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 79
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.90
LogP ≤ 5	20.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-16-oxohexadec-8-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-16-oxohexadec-8-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 156908150) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-16-oxohexadec-8-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-16-oxohexadec-8-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-16-oxohexadec-8-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCC/C=C\CCCCCCC=O)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COCCCCCCC/C=C\CCCCCCC=O)OCCCCCCCCC/C=C\CCCCCCC=O.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-16-oxohexadec-8-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is IGWXHMJUFGLRTB-AMWNXHRSSA-N. The full InChI is InChI=1S/C77H140O17P2/c1-2-3-4-5-6-7-8-9-12-19-26-33-40-47-54-61-77(82)94-76(71-88-66-59-52-45-38-31-24-18-15-22-29-36-43-50-57-64-80)73-93-96(85,86)91-69-74(81)68-90-95(83,84)92-72-75(70-87-65-58-51-44-37-30-23-17-14-21-28-35-42-49-56-63-79)89-67-60-53-46-39-32-25-16-11-10-13-20-27-34-41-48-55-62-78/h6-7,9-10,12-15,17-18,62-64,74-76,81H,2-5,8,11,16,19-61,65-73H2,1H3,(H,83,84)(H,85,86)/b7-6-,12-9-,13-10-,17-14-,18-15-/t74-,75+,76+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-16-oxohexadec-8-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-16-oxohexadec-8-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1399.90 g/mol, XLogP of 20.85, 79 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-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-16-oxohexadec-8-enoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 156908150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).