[2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate

C47H90NO8P — CID 165333210

About [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate

[2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate (PubChem CID 165333210) has the molecular formula C47H90NO8P and a molecular weight of 828.21 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate
• PubChem CID: 165333210
• Molecular Formula: C47H90NO8P
• Molecular Weight: 828.21 g/mol
• Exact Mass: 827.64
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C47H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)54-43-45(49)44-56-57(52,53)55-42-41-48-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17-20,45,49H,3-16,21-44H2,1-2H3,(H,48,50)(H,52,53)/b19-17+,20-18-
• InChIKey: ZCAVNFJOHKVTTE-NADBREJJSA-N
• XLogP: 13.56
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.21
LogP ≤ 5	13.56
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-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate (CID 165333210) is [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate?

The InChIKey is ZCAVNFJOHKVTTE-NADBREJJSA-N. The full InChI is InChI=1S/C47H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)54-43-45(49)44-56-57(52,53)55-42-41-48-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17-20,45,49H,3-16,21-44H2,1-2H3,(H,48,50)(H,52,53)/b19-17+,20-18-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate?

[2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate has a molecular weight of 828.21 g/mol, XLogP of 13.56, 45 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-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate is sourced from PubChem (CID 165333210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).