[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate

C52H101O13P — CID 133034736

About [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate (PubChem CID 133034736) has the molecular formula C52H101O13P and a molecular weight of 965.34 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate
• PubChem CID: 133034736
• Molecular Formula: C52H101O13P
• Molecular Weight: 965.34 g/mol
• Exact Mass: 964.70
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C52H101O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-46(54)64-44(43-63-66(60,61)65-52-50(58)48(56)47(55)49(57)51(52)59)42-62-45(53)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h44,47-52,55-59H,3-43H2,1-2H3,(H,60,61)
• InChIKey: CFCZXUCQACEOKN-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 47
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	965.34
LogP ≤ 5	12.02
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 [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate (CID 133034736) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate.

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

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate is CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

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

The InChIKey is CFCZXUCQACEOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H101O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-46(54)64-44(43-63-66(60,61)65-52-50(58)48(56)47(55)49(57)51(52)59)42-62-45(53)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h44,47-52,55-59H,3-43H2,1-2H3,(H,60,61).

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate has a molecular weight of 965.34 g/mol, XLogP of 12.02, 47 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate is sourced from PubChem (CID 133034736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).