[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (6E,9E)-octadeca-6,9-dienoate

C41H75O13P — CID 134718145

About [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (6E,9E)-octadeca-6,9-dienoate

[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (6E,9E)-octadeca-6,9-dienoate (PubChem CID 134718145) has the molecular formula C41H75O13P and a molecular weight of 807.01 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (6E,9E)-octadeca-6,9-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (6E,9E)-octadeca-6,9-dienoate
• PubChem CID: 134718145
• Molecular Formula: C41H75O13P
• Molecular Weight: 807.01 g/mol
• Exact Mass: 806.49
• IUPAC Name: [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (6E,9E)-octadeca-6,9-dienoate
• SMILES: CCCCCCCC/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C41H75O13P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(42)51-31-33(53-35(43)30-28-26-24-22-19-14-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h16-17,20-21,33,36-41,44-48H,3-15,18-19,22-32H2,1-2H3,(H,49,50)/b17-16+,21-20+/t33-,36?,37-,38?,39?,40?,41?/m1/s1
• InChIKey: AHBIZYCCJSAKFP-GBIOFYFYSA-N
• XLogP: 7.28
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	807.01
LogP ≤ 5	7.28
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (6E,9E)-octadeca-6,9-dienoate?

The IUPAC name of [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (6E,9E)-octadeca-6,9-dienoate (CID 134718145) is [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (6E,9E)-octadeca-6,9-dienoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (6E,9E)-octadeca-6,9-dienoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (6E,9E)-octadeca-6,9-dienoate is CCCCCCCC/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (6E,9E)-octadeca-6,9-dienoate?

The InChIKey is AHBIZYCCJSAKFP-GBIOFYFYSA-N. The full InChI is InChI=1S/C41H75O13P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(42)51-31-33(53-35(43)30-28-26-24-22-19-14-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h16-17,20-21,33,36-41,44-48H,3-15,18-19,22-32H2,1-2H3,(H,49,50)/b17-16+,21-20+/t33-,36?,37-,38?,39?,40?,41?/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (6E,9E)-octadeca-6,9-dienoate?

[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (6E,9E)-octadeca-6,9-dienoate has a molecular weight of 807.01 g/mol, XLogP of 7.28, 34 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (6E,9E)-octadeca-6,9-dienoate is sourced from PubChem (CID 134718145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).