[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

C41H67O11P — CID 156967489

About [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate (PubChem CID 156967489) has the molecular formula C41H67O11P and a molecular weight of 766.95 g/mol. Its IUPAC name is [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
• PubChem CID: 156967489
• Molecular Formula: C41H67O11P
• Molecular Weight: 766.95 g/mol
• Exact Mass: 766.44
• IUPAC Name: [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC[C@H](O)[C@@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCCC
• InChI: InChI=1S/C41H67O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-26-32-40(45)50-34-37(35-51-53(47,48)49)52-41(46)33-27-31-39(44)38(43)30-25-21-19-18-20-24-29-36(42)28-23-6-4-2/h9-10,12-13,15-16,18-21,24-25,29-30,36-39,42-44H,3-8,11,14,17,22-23,26-28,31-35H2,1-2H3,(H2,47,48,49)/b10-9-,13-12-,16-15-,20-18-,21-19+,29-24+,30-25+/t36-,37+,38-,39-/m0/s1
• InChIKey: LTVKSPILFVBYFB-WSUJERDHSA-N
• XLogP: 8.20
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.95
LogP ≤ 5	8.20
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': '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)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate (CID 156967489) is [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC[C@H](O)[C@@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCCC.

What is the InChIKey of [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?

The InChIKey is LTVKSPILFVBYFB-WSUJERDHSA-N. The full InChI is InChI=1S/C41H67O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-26-32-40(45)50-34-37(35-51-53(47,48)49)52-41(46)33-27-31-39(44)38(43)30-25-21-19-18-20-24-29-36(42)28-23-6-4-2/h9-10,12-13,15-16,18-21,24-25,29-30,36-39,42-44H,3-8,11,14,17,22-23,26-28,31-35H2,1-2H3,(H2,47,48,49)/b10-9-,13-12-,16-15-,20-18-,21-19+,29-24+,30-25+/t36-,37+,38-,39-/m0/s1.

What are the key properties of [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?

[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-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 766.95 g/mol, XLogP of 8.20, 33 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-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 156967489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).