[(2R)-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-2-tetracos-10-enoyloxypropyl] tetracos-10-enoate

C56H107O12P — CID 91371547

About [(2R)-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-2-tetracos-10-enoyloxypropyl] tetracos-10-enoate

[(2R)-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-2-tetracos-10-enoyloxypropyl] tetracos-10-enoate (PubChem CID 91371547) has the molecular formula C56H107O12P and a molecular weight of 1003.43 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-2-tetracos-10-enoyloxypropyl] tetracos-10-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-2-tetracos-10-enoyloxypropyl] tetracos-10-enoate
• PubChem CID: 91371547
• Molecular Formula: C56H107O12P
• Molecular Weight: 1003.43 g/mol
• Exact Mass: 1002.75
• IUPAC Name: [(2R)-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-2-tetracos-10-enoyloxypropyl] tetracos-10-enoate
• SMILES: CCCCCCCCCCCCCC=CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)CO)OC(=O)CCCCCCCCC=CCCCCCCCCCCCCC
• InChI: InChI=1S/C56H107O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-54(60)65-48-51(49-66-69(63,64)67-50-53(59)56(62)52(58)47-57)68-55(61)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,51-53,56-59,62H,3-26,31-50H2,1-2H3,(H,63,64)/t51-,52-,53-,56+/m1/s1
• InChIKey: RYZINECLIDSZMC-HRVVEMBLSA-N
• XLogP: 14.41
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 54
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.43
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-2-tetracos-10-enoyloxypropyl] tetracos-10-enoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-2-tetracos-10-enoyloxypropyl] tetracos-10-enoate (CID 91371547) is [(2R)-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-2-tetracos-10-enoyloxypropyl] tetracos-10-enoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-2-tetracos-10-enoyloxypropyl] tetracos-10-enoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-2-tetracos-10-enoyloxypropyl] tetracos-10-enoate is CCCCCCCCCCCCCC=CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)CO)OC(=O)CCCCCCCCC=CCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-2-tetracos-10-enoyloxypropyl] tetracos-10-enoate?

The InChIKey is RYZINECLIDSZMC-HRVVEMBLSA-N. The full InChI is InChI=1S/C56H107O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-54(60)65-48-51(49-66-69(63,64)67-50-53(59)56(62)52(58)47-57)68-55(61)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,51-53,56-59,62H,3-26,31-50H2,1-2H3,(H,63,64)/t51-,52-,53-,56+/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-2-tetracos-10-enoyloxypropyl] tetracos-10-enoate?

[(2R)-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-2-tetracos-10-enoyloxypropyl] tetracos-10-enoate has a molecular weight of 1003.43 g/mol, XLogP of 14.41, 54 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-2-tetracos-10-enoyloxypropyl] tetracos-10-enoate is sourced from PubChem (CID 91371547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).