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

C36H69O13P — CID 52927490

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

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] tetradecanoate (PubChem CID 52927490) has the molecular formula C36H69O13P and a molecular weight of 740.91 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] tetradecanoate
• PubChem CID: 52927490
• Molecular Formula: C36H69O13P
• Molecular Weight: 740.91 g/mol
• Exact Mass: 740.45
• IUPAC Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C36H69O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(38)48-28(26-46-29(37)24-22-20-18-16-14-12-10-8-6-4-2)27-47-50(44,45)49-36-34(42)32(40)31(39)33(41)35(36)43/h28,31-36,39-43H,3-27H2,1-2H3,(H,44,45)/t28-,31?,32-,33?,34?,35?,36?/m1/s1
• InChIKey: RYEDJXCQVLKAKY-NPINYUEBSA-N
• XLogP: 5.77
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	740.91
LogP ≤ 5	5.77
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-tridecanoyloxypropan-2-yl] tetradecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] tetradecanoate (CID 52927490) is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] tetradecanoate.

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

The canonical SMILES for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)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-tridecanoyloxypropan-2-yl] tetradecanoate?

The InChIKey is RYEDJXCQVLKAKY-NPINYUEBSA-N. The full InChI is InChI=1S/C36H69O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(38)48-28(26-46-29(37)24-22-20-18-16-14-12-10-8-6-4-2)27-47-50(44,45)49-36-34(42)32(40)31(39)33(41)35(36)43/h28,31-36,39-43H,3-27H2,1-2H3,(H,44,45)/t28-,31?,32-,33?,34?,35?,36?/m1/s1.

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

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] tetradecanoate has a molecular weight of 740.91 g/mol, XLogP of 5.77, 31 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-tridecanoyloxypropan-2-yl] tetradecanoate is sourced from PubChem (CID 52927490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).