[(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

C42H75O10P — CID 156967796

About [(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

[(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (PubChem CID 156967796) has the molecular formula C42H75O10P and a molecular weight of 771.03 g/mol. Its IUPAC name is [(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• PubChem CID: 156967796
• Molecular Formula: C42H75O10P
• Molecular Weight: 771.03 g/mol
• Exact Mass: 770.51
• IUPAC Name: [(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• SMILES: CCCCC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C42H75O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-28-34-41(45)50-36-40(37-51-53(47,48)49)52-42(46)35-29-33-39(44)32-27-24-23-26-31-38(43)30-25-21-10-8-6-4-2/h21,23-27,31-32,38-40,43-44H,3-20,22,28-30,33-37H2,1-2H3,(H2,47,48,49)/b24-23+,25-21-,31-26+,32-27-/t38-,39-,40+/m0/s1
• InChIKey: YYDQCDMSJABPPY-FPUKGMMBSA-N
• XLogP: 10.29
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.03
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-nonadecanoyloxy-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The IUPAC name of [(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (CID 156967796) is [(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

What is the SMILES notation for [(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The canonical SMILES for [(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is CCCCC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The InChIKey is YYDQCDMSJABPPY-FPUKGMMBSA-N. The full InChI is InChI=1S/C42H75O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-28-34-41(45)50-36-40(37-51-53(47,48)49)52-42(46)35-29-33-39(44)32-27-24-23-26-31-38(43)30-25-21-10-8-6-4-2/h21,23-27,31-32,38-40,43-44H,3-20,22,28-30,33-37H2,1-2H3,(H2,47,48,49)/b24-23+,25-21-,31-26+,32-27-/t38-,39-,40+/m0/s1.

What are the key properties of [(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

[(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate has a molecular weight of 771.03 g/mol, XLogP of 10.29, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is sourced from PubChem (CID 156967796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).