[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] tetracosanoate

C33H65O12P — CID 138275408

About [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] tetracosanoate

[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] tetracosanoate (PubChem CID 138275408) has the molecular formula C33H65O12P and a molecular weight of 684.84 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] tetracosanoate
• PubChem CID: 138275408
• Molecular Formula: C33H65O12P
• Molecular Weight: 684.84 g/mol
• Exact Mass: 684.42
• IUPAC Name: [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] tetracosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C33H65O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(35)43-24-26(34)25-44-46(41,42)45-33-31(39)29(37)28(36)30(38)32(33)40/h26,28-34,36-40H,2-25H2,1H3,(H,41,42)
• InChIKey: UUSGXLTUEABYFJ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 203.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] tetracosanoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] tetracosanoate (CID 138275408) is [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] tetracosanoate.

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

The canonical SMILES for [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] tetracosanoate?

The InChIKey is UUSGXLTUEABYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(35)43-24-26(34)25-44-46(41,42)45-33-31(39)29(37)28(36)30(38)32(33)40/h26,28-34,36-40H,2-25H2,1H3,(H,41,42).

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

[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] tetracosanoate has a molecular weight of 684.84 g/mol, XLogP of 4.81, 29 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] tetracosanoate is sourced from PubChem (CID 138275408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).