[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

C41H76O14P2 — CID 156978708

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (PubChem CID 156978708) has the molecular formula C41H76O14P2 and a molecular weight of 854.99 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• PubChem CID: 156978708
• Molecular Formula: C41H76O14P2
• Molecular Weight: 854.99 g/mol
• Exact Mass: 854.47
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• SMILES: CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C41H76O14P2/c1-4-5-22-28-37(42)29-24-19-15-11-9-13-17-21-26-31-41(45)55-39(35-54-57(49,50)53-33-38(43)32-52-56(46,47)48)34-51-40(44)30-25-20-16-12-8-6-7-10-14-18-23-27-36(2)3/h15,19,24,29,36,38-39,43H,4-14,16-18,20-23,25-28,30-35H2,1-3H3,(H,49,50)(H2,46,47,48)/b19-15-,29-24+/t38-,39+/m0/s1
• InChIKey: UNHRKQKOSMYXNH-UFXBYVSNSA-N
• XLogP: 9.77
• TPSA: 212.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.99
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (CID 156978708) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The InChIKey is UNHRKQKOSMYXNH-UFXBYVSNSA-N. The full InChI is InChI=1S/C41H76O14P2/c1-4-5-22-28-37(42)29-24-19-15-11-9-13-17-21-26-31-41(45)55-39(35-54-57(49,50)53-33-38(43)32-52-56(46,47)48)34-51-40(44)30-25-20-16-12-8-6-7-10-14-18-23-27-36(2)3/h15,19,24,29,36,38-39,43H,4-14,16-18,20-23,25-28,30-35H2,1-3H3,(H,49,50)(H2,46,47,48)/b19-15-,29-24+/t38-,39+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate has a molecular weight of 854.99 g/mol, XLogP of 9.77, 40 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is sourced from PubChem (CID 156978708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).