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

C42H81O13P — CID 138149793

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetracosanoate (PubChem CID 138149793) has the molecular formula C42H81O13P and a molecular weight of 825.07 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetracosanoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetracosanoate
• PubChem CID: 138149793
• Molecular Formula: C42H81O13P
• Molecular Weight: 825.07 g/mol
• Exact Mass: 824.54
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetracosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C42H81O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h34,37-42,45-49H,3-33H2,1-2H3,(H,50,51)
• InChIKey: FBLDGOQNAGDIKJ-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	825.07
LogP ≤ 5	8.11
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-nonanoyloxypropan-2-yl] tetracosanoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetracosanoate (CID 138149793) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetracosanoate.

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

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)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-nonanoyloxypropan-2-yl] tetracosanoate?

The InChIKey is FBLDGOQNAGDIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H81O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h34,37-42,45-49H,3-33H2,1-2H3,(H,50,51).

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetracosanoate has a molecular weight of 825.07 g/mol, XLogP of 8.11, 37 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-nonanoyloxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 138149793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).