[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] hexacosanoate

C58H113O13P — CID 134743630

About [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] hexacosanoate

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] hexacosanoate (PubChem CID 134743630) has the molecular formula C58H113O13P and a molecular weight of 1049.50 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] hexacosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] hexacosanoate
• PubChem CID: 134743630
• Molecular Formula: C58H113O13P
• Molecular Weight: 1049.50 g/mol
• Exact Mass: 1048.79
• IUPAC Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] hexacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C58H113O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-52(60)70-50(49-69-72(66,67)71-58-56(64)54(62)53(61)55(63)57(58)65)48-68-51(59)46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h50,53-58,61-65H,3-49H2,1-2H3,(H,66,67)/t50-,53?,54-,55?,56?,57?,58?/m1/s1
• InChIKey: KGEOHQPZSQSRKF-PQBPBYDUSA-N
• XLogP: 14.36
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 53
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1049.50
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] hexacosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] hexacosanoate (CID 134743630) is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] hexacosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] hexacosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O.

What is the InChIKey of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] hexacosanoate?

The InChIKey is KGEOHQPZSQSRKF-PQBPBYDUSA-N. The full InChI is InChI=1S/C58H113O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-52(60)70-50(49-69-72(66,67)71-58-56(64)54(62)53(61)55(63)57(58)65)48-68-51(59)46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h50,53-58,61-65H,3-49H2,1-2H3,(H,66,67)/t50-,53?,54-,55?,56?,57?,58?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] hexacosanoate?

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] hexacosanoate has a molecular weight of 1049.50 g/mol, XLogP of 14.36, 53 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 134743630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).