[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate

C49H89O10P — CID 138204784

About [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate

[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (PubChem CID 138204784) has the molecular formula C49H89O10P and a molecular weight of 869.21 g/mol. Its IUPAC name is [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• PubChem CID: 138204784
• Molecular Formula: C49H89O10P
• Molecular Weight: 869.21 g/mol
• Exact Mass: 868.62
• IUPAC Name: [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C49H89O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-49(53)59-47(43-51)45-57-60(54,55)56-44-46(42-50)58-48(52)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h14-17,20-22,26,46-47,50-51H,3-13,18-19,23-25,27-45H2,1-2H3,(H,54,55)/b16-14-,17-15-,22-21-,26-20-
• InChIKey: LQJIZNYLELNCOC-AKKGJYGESA-N
• XLogP: 13.29
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.21
LogP ≤ 5	13.29
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)-nonadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The IUPAC name of [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (CID 138204784) is [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate.

What is the SMILES notation for [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The canonical SMILES for [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The InChIKey is LQJIZNYLELNCOC-AKKGJYGESA-N. The full InChI is InChI=1S/C49H89O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-49(53)59-47(43-51)45-57-60(54,55)56-44-46(42-50)58-48(52)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h14-17,20-22,26,46-47,50-51H,3-13,18-19,23-25,27-45H2,1-2H3,(H,54,55)/b16-14-,17-15-,22-21-,26-20-.

What are the key properties of [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate has a molecular weight of 869.21 g/mol, XLogP of 13.29, 45 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)-nonadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate is sourced from PubChem (CID 138204784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).