[(2R)-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxy-2-[(Z)-tetracos-10-enoyl]oxypropyl] tetracos-10-enoate

C55H105O11P — CID 87063183

About [(2R)-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxy-2-[(Z)-tetracos-10-enoyl]oxypropyl] tetracos-10-enoate

[(2R)-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxy-2-[(Z)-tetracos-10-enoyl]oxypropyl] tetracos-10-enoate (PubChem CID 87063183) has the molecular formula C55H105O11P and a molecular weight of 973.41 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxy-2-[(Z)-tetracos-10-enoyl]oxypropyl] tetracos-10-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxy-2-[(Z)-tetracos-10-enoyl]oxypropyl] tetracos-10-enoate
• PubChem CID: 87063183
• Molecular Formula: C55H105O11P
• Molecular Weight: 973.41 g/mol
• Exact Mass: 972.74
• IUPAC Name: [(2R)-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxy-2-[(Z)-tetracos-10-enoyl]oxypropyl] tetracos-10-enoate
• SMILES: CCCCCCCCCCCCCC=CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)[C@H](O)CO)OC(=O)CCCCCCCC/C=C\CCCCCCCCCCCCC
• InChI: InChI=1S/C55H105O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-54(59)63-48-51(49-64-67(61,62)65-50-53(58)52(57)47-56)66-55(60)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,51-53,56-58H,3-26,31-50H2,1-2H3,(H,61,62)/b29-27?,30-28-/t51-,52-,53-/m1/s1
• InChIKey: FIFTUZLCULPEGK-AJMMLIMVSA-N
• XLogP: 15.05
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 53
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.41
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [(2R)-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxy-2-[(Z)-tetracos-10-enoyl]oxypropyl] tetracos-10-enoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxy-2-[(Z)-tetracos-10-enoyl]oxypropyl] tetracos-10-enoate (CID 87063183) is [(2R)-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxy-2-[(Z)-tetracos-10-enoyl]oxypropyl] tetracos-10-enoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxy-2-[(Z)-tetracos-10-enoyl]oxypropyl] tetracos-10-enoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxy-2-[(Z)-tetracos-10-enoyl]oxypropyl] tetracos-10-enoate is CCCCCCCCCCCCCC=CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)[C@H](O)CO)OC(=O)CCCCCCCC/C=C\CCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxy-2-[(Z)-tetracos-10-enoyl]oxypropyl] tetracos-10-enoate?

The InChIKey is FIFTUZLCULPEGK-AJMMLIMVSA-N. The full InChI is InChI=1S/C55H105O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-54(59)63-48-51(49-64-67(61,62)65-50-53(58)52(57)47-56)66-55(60)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,51-53,56-58H,3-26,31-50H2,1-2H3,(H,61,62)/b29-27?,30-28-/t51-,52-,53-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxy-2-[(Z)-tetracos-10-enoyl]oxypropyl] tetracos-10-enoate?

[(2R)-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxy-2-[(Z)-tetracos-10-enoyl]oxypropyl] tetracos-10-enoate has a molecular weight of 973.41 g/mol, XLogP of 15.05, 53 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxy-2-[(Z)-tetracos-10-enoyl]oxypropyl] tetracos-10-enoate is sourced from PubChem (CID 87063183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).