[(2R)-1-(15-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

C40H71O11P — CID 156971223

About [(2R)-1-(15-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

[(2R)-1-(15-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate (PubChem CID 156971223) has the molecular formula C40H71O11P and a molecular weight of 758.97 g/mol. Its IUPAC name is [(2R)-1-(15-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-(15-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
• PubChem CID: 156971223
• Molecular Formula: C40H71O11P
• Molecular Weight: 758.97 g/mol
• Exact Mass: 758.47
• IUPAC Name: [(2R)-1-(15-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
• SMILES: CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@H](O)[C@@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C40H71O11P/c1-4-5-19-26-35(41)27-21-16-13-14-17-22-28-37(42)38(43)29-24-31-40(45)51-36(33-50-52(46,47)48)32-49-39(44)30-23-18-12-10-8-6-7-9-11-15-20-25-34(2)3/h13-14,16-17,21-22,27-28,34-38,41-43H,4-12,15,18-20,23-26,29-33H2,1-3H3,(H2,46,47,48)/b16-13-,17-14+,27-21+,28-22+/t35-,36+,37-,38-/m0/s1
• InChIKey: SURCXLFIDGUCLH-UHUFUGORSA-N
• XLogP: 8.34
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.97
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(15-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?

The IUPAC name of [(2R)-1-(15-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate (CID 156971223) is [(2R)-1-(15-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate.

What is the SMILES notation for [(2R)-1-(15-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?

The canonical SMILES for [(2R)-1-(15-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate is CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@H](O)[C@@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-(15-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?

The InChIKey is SURCXLFIDGUCLH-UHUFUGORSA-N. The full InChI is InChI=1S/C40H71O11P/c1-4-5-19-26-35(41)27-21-16-13-14-17-22-28-37(42)38(43)29-24-31-40(45)51-36(33-50-52(46,47)48)32-49-39(44)30-23-18-12-10-8-6-7-9-11-15-20-25-34(2)3/h13-14,16-17,21-22,27-28,34-38,41-43H,4-12,15,18-20,23-26,29-33H2,1-3H3,(H2,46,47,48)/b16-13-,17-14+,27-21+,28-22+/t35-,36+,37-,38-/m0/s1.

What are the key properties of [(2R)-1-(15-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?

[(2R)-1-(15-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate has a molecular weight of 758.97 g/mol, XLogP of 8.34, 34 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(15-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate is sourced from PubChem (CID 156971223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).