[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate

C46H85O9P — CID 156970651

About [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate

[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate (PubChem CID 156970651) has the molecular formula C46H85O9P and a molecular weight of 813.15 g/mol. Its IUPAC name is [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate
• PubChem CID: 156970651
• Molecular Formula: C46H85O9P
• Molecular Weight: 813.15 g/mol
• Exact Mass: 812.59
• IUPAC Name: [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate
• SMILES: CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)O
• InChI: InChI=1S/C46H85O9P/c1-4-6-7-8-21-26-31-36-43(47)37-32-27-24-29-34-39-46(49)55-44(41-54-56(50,51)52)40-53-45(48)38-33-28-23-20-18-16-14-12-10-9-11-13-15-17-19-22-25-30-35-42(3)5-2/h6-7,21,26,31,36,42-44,47H,4-5,8-20,22-25,27-30,32-35,37-41H2,1-3H3,(H2,50,51,52)/b7-6+,26-21+,36-31+/t42?,43?,44-/m1/s1
• InChIKey: LUYHAUFWXNCZQU-SFRZAHHMSA-N
• XLogP: 12.96
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.15
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate (CID 156970651) is [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate?

The InChIKey is LUYHAUFWXNCZQU-SFRZAHHMSA-N. The full InChI is InChI=1S/C46H85O9P/c1-4-6-7-8-21-26-31-36-43(47)37-32-27-24-29-34-39-46(49)55-44(41-54-56(50,51)52)40-53-45(48)38-33-28-23-20-18-16-14-12-10-9-11-13-15-17-19-22-25-30-35-42(3)5-2/h6-7,21,26,31,36,42-44,47H,4-5,8-20,22-25,27-30,32-35,37-41H2,1-3H3,(H2,50,51,52)/b7-6+,26-21+,36-31+/t42?,43?,44-/m1/s1.

What are the key properties of [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate?

[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate has a molecular weight of 813.15 g/mol, XLogP of 12.96, 41 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate is sourced from PubChem (CID 156970651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).