[(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 22-methyltricosanoate

C47H85O9P — CID 156971808

About [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 22-methyltricosanoate

[(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 22-methyltricosanoate (PubChem CID 156971808) has the molecular formula C47H85O9P and a molecular weight of 825.16 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 22-methyltricosanoate
• PubChem CID: 156971808
• Molecular Formula: C47H85O9P
• Molecular Weight: 825.16 g/mol
• Exact Mass: 824.59
• IUPAC Name: [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 22-methyltricosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C47H85O9P/c1-4-5-6-7-8-9-10-20-23-26-29-32-36-44-45(56-44)37-34-39-46(48)53-40-43(41-54-57(50,51)52)55-47(49)38-33-30-27-24-21-18-16-14-12-11-13-15-17-19-22-25-28-31-35-42(2)3/h8-9,20,23,29,32,42-45H,4-7,10-19,21-22,24-28,30-31,33-41H2,1-3H3,(H2,50,51,52)/b9-8-,23-20-,32-29-/t43-,44?,45?/m1/s1
• InChIKey: JXKPGQAZSLROMT-SNJUELIWSA-N
• XLogP: 13.37
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.16
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	2
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 22-methyltricosanoate?

The IUPAC name of [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 22-methyltricosanoate (CID 156971808) is [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 22-methyltricosanoate is CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 22-methyltricosanoate?

The InChIKey is JXKPGQAZSLROMT-SNJUELIWSA-N. The full InChI is InChI=1S/C47H85O9P/c1-4-5-6-7-8-9-10-20-23-26-29-32-36-44-45(56-44)37-34-39-46(48)53-40-43(41-54-57(50,51)52)55-47(49)38-33-30-27-24-21-18-16-14-12-11-13-15-17-19-22-25-28-31-35-42(2)3/h8-9,20,23,29,32,42-45H,4-7,10-19,21-22,24-28,30-31,33-41H2,1-3H3,(H2,50,51,52)/b9-8-,23-20-,32-29-/t43-,44?,45?/m1/s1.

What are the key properties of [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 22-methyltricosanoate?

[(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 22-methyltricosanoate has a molecular weight of 825.16 g/mol, XLogP of 13.37, 41 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 22-methyltricosanoate is sourced from PubChem (CID 156971808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).