[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

C42H77O11P — CID 156975074

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (PubChem CID 156975074) has the molecular formula C42H77O11P and a molecular weight of 789.04 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• PubChem CID: 156975074
• Molecular Formula: C42H77O11P
• Molecular Weight: 789.04 g/mol
• Exact Mass: 788.52
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C42H77O11P/c1-4-5-6-7-14-19-24-29-38(44)30-25-20-17-22-27-32-42(47)53-40(36-52-54(48,49)51-34-39(45)33-43)35-50-41(46)31-26-21-16-13-11-9-8-10-12-15-18-23-28-37(2)3/h14,19,24,29,37,39-40,43,45H,4-13,15-18,20-23,25-28,30-36H2,1-3H3,(H,48,49)/b19-14-,29-24+/t39-,40+/m0/s1
• InChIKey: HCKGIQGISRSLRY-IHMAMLJCSA-N
• XLogP: 10.04
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.04
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (CID 156975074) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The InChIKey is HCKGIQGISRSLRY-IHMAMLJCSA-N. The full InChI is InChI=1S/C42H77O11P/c1-4-5-6-7-14-19-24-29-38(44)30-25-20-17-22-27-32-42(47)53-40(36-52-54(48,49)51-34-39(45)33-43)35-50-41(46)31-26-21-16-13-11-9-8-10-12-15-18-23-28-37(2)3/h14,19,24,29,37,39-40,43,45H,4-13,15-18,20-23,25-28,30-36H2,1-3H3,(H,48,49)/b19-14-,29-24+/t39-,40+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate has a molecular weight of 789.04 g/mol, XLogP of 10.04, 39 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is sourced from PubChem (CID 156975074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).