[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

C47H87O10P — CID 138268199

About [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 138268199) has the molecular formula C47H87O10P and a molecular weight of 843.18 g/mol. Its IUPAC name is [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 138268199
• Molecular Formula: C47H87O10P
• Molecular Weight: 843.18 g/mol
• Exact Mass: 842.60
• IUPAC Name: [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C47H87O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47(51)57-45(41-49)43-55-58(52,53)54-42-44(40-48)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,18-21,44-45,48-49H,3-12,14,16-17,22-43H2,1-2H3,(H,52,53)/b15-13-,20-18-,21-19-
• InChIKey: TYHVPUUGQMJTPQ-MXLPAPOISA-N
• XLogP: 12.73
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.18
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (CID 138268199) is [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is TYHVPUUGQMJTPQ-MXLPAPOISA-N. The full InChI is InChI=1S/C47H87O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47(51)57-45(41-49)43-55-58(52,53)54-42-44(40-48)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,18-21,44-45,48-49H,3-12,14,16-17,22-43H2,1-2H3,(H,52,53)/b15-13-,20-18-,21-19-.

What are the key properties of [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 843.18 g/mol, XLogP of 12.73, 44 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 138268199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).