[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

C45H81O10P — CID 138229504

About [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 138229504) has the molecular formula C45H81O10P and a molecular weight of 813.11 g/mol. Its IUPAC name is [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 138229504
• Molecular Formula: C45H81O10P
• Molecular Weight: 813.11 g/mol
• Exact Mass: 812.56
• IUPAC Name: [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C45H81O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-45(49)55-43(39-47)41-53-56(50,51)52-40-42(38-46)54-44(48)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12-15,18-20,22,42-43,46-47H,3-11,16-17,21,23-41H2,1-2H3,(H,50,51)/b14-12-,15-13-,20-19-,22-18-
• InChIKey: OPBDZYDUXLKIEZ-LFVVPAGSSA-N
• XLogP: 11.73
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.11
LogP ≤ 5	11.73
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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (CID 138229504) is [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is OPBDZYDUXLKIEZ-LFVVPAGSSA-N. The full InChI is InChI=1S/C45H81O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-45(49)55-43(39-47)41-53-56(50,51)52-40-42(38-46)54-44(48)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12-15,18-20,22,42-43,46-47H,3-11,16-17,21,23-41H2,1-2H3,(H,50,51)/b14-12-,15-13-,20-19-,22-18-.

What are the key properties of [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 813.11 g/mol, XLogP of 11.73, 41 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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 138229504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).