[2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate

C49H96NO8P — CID 165313240

About [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate

[2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate (PubChem CID 165313240) has the molecular formula C49H96NO8P and a molecular weight of 858.28 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate
• PubChem CID: 165313240
• Molecular Formula: C49H96NO8P
• Molecular Weight: 858.28 g/mol
• Exact Mass: 857.69
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-48(52)50-43-44-57-59(54,55)58-46-47(51)45-56-49(53)42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h20,28,47,51H,3-19,21-27,29-46H2,1-2H3,(H,50,52)(H,54,55)/b28-20-
• InChIKey: WAGFDFVSYOIWNQ-RRAHZORUSA-N
• XLogP: 14.56
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.28
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate (CID 165313240) is [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate is CCCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate?

The InChIKey is WAGFDFVSYOIWNQ-RRAHZORUSA-N. The full InChI is InChI=1S/C49H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-48(52)50-43-44-57-59(54,55)58-46-47(51)45-56-49(53)42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h20,28,47,51H,3-19,21-27,29-46H2,1-2H3,(H,50,52)(H,54,55)/b28-20-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate?

[2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate has a molecular weight of 858.28 g/mol, XLogP of 14.56, 48 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 165313240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).