[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

C41H75O11P — CID 156974971

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (PubChem CID 156974971) has the molecular formula C41H75O11P and a molecular weight of 775.01 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• PubChem CID: 156974971
• Molecular Formula: C41H75O11P
• Molecular Weight: 775.01 g/mol
• Exact Mass: 774.50
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C41H75O11P/c1-4-5-6-7-13-18-23-28-37(43)29-24-19-16-21-25-30-40(45)49-34-39(35-51-53(47,48)50-33-38(44)32-42)52-41(46)31-26-20-15-12-10-8-9-11-14-17-22-27-36(2)3/h13,18,23,28,36,38-39,42,44H,4-12,14-17,19-22,24-27,29-35H2,1-3H3,(H,47,48)/b18-13-,28-23+/t38-,39+/m0/s1
• InChIKey: GOZRPELKUSLIQX-FIZKHFRGSA-N
• XLogP: 9.65
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.01
LogP ≤ 5	9.65
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)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (CID 156974971) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The InChIKey is GOZRPELKUSLIQX-FIZKHFRGSA-N. The full InChI is InChI=1S/C41H75O11P/c1-4-5-6-7-13-18-23-28-37(43)29-24-19-16-21-25-30-40(45)49-34-39(35-51-53(47,48)50-33-38(44)32-42)52-41(46)31-26-20-15-12-10-8-9-11-14-17-22-27-36(2)3/h13,18,23,28,36,38-39,42,44H,4-12,14-17,19-22,24-27,29-35H2,1-3H3,(H,47,48)/b18-13-,28-23+/t38-,39+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate has a molecular weight of 775.01 g/mol, XLogP of 9.65, 38 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is sourced from PubChem (CID 156974971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).