[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

C42H77O11P — CID 156975115

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (PubChem CID 156975115) has the molecular formula C42H77O11P and a molecular weight of 789.04 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
• PubChem CID: 156975115
• Molecular Formula: C42H77O11P
• Molecular Weight: 789.04 g/mol
• Exact Mass: 788.52
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
• SMILES: CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C42H77O11P/c1-4-5-23-29-38(44)30-25-20-16-12-10-14-17-21-26-31-41(46)50-35-40(36-52-54(48,49)51-34-39(45)33-43)53-42(47)32-27-22-18-13-9-7-6-8-11-15-19-24-28-37(2)3/h5,16,20,23,25,30,37-40,43-45H,4,6-15,17-19,21-22,24,26-29,31-36H2,1-3H3,(H,48,49)/b20-16+,23-5+,30-25+/t38?,39-,40+/m0/s1
• InChIKey: GGGSBHDRBHCBCL-KDFROECESA-N
• XLogP: 9.61
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.04
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (CID 156975115) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

The InChIKey is GGGSBHDRBHCBCL-KDFROECESA-N. The full InChI is InChI=1S/C42H77O11P/c1-4-5-23-29-38(44)30-25-20-16-12-10-14-17-21-26-31-41(46)50-35-40(36-52-54(48,49)51-34-39(45)33-43)53-42(47)32-27-22-18-13-9-7-6-8-11-15-19-24-28-37(2)3/h5,16,20,23,25,30,37-40,43-45H,4,6-15,17-19,21-22,24,26-29,31-36H2,1-3H3,(H,48,49)/b20-16+,23-5+,30-25+/t38?,39-,40+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate has a molecular weight of 789.04 g/mol, XLogP of 9.61, 38 rotatable bonds, 4 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-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate is sourced from PubChem (CID 156975115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).