[(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

C42H75O10P — CID 156971464

About [(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

[(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (PubChem CID 156971464) has the molecular formula C42H75O10P and a molecular weight of 771.03 g/mol. Its IUPAC name is [(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• PubChem CID: 156971464
• Molecular Formula: C42H75O10P
• Molecular Weight: 771.03 g/mol
• Exact Mass: 770.51
• IUPAC Name: [(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C42H75O10P/c1-4-5-6-7-8-9-10-15-18-21-24-27-31-39(43)40(44)32-29-34-42(46)52-38(36-51-53(47,48)49)35-50-41(45)33-28-25-22-19-16-13-11-12-14-17-20-23-26-30-37(2)3/h5-6,8-9,15,18,24,27,37-40,43-44H,4,7,10-14,16-17,19-23,25-26,28-36H2,1-3H3,(H2,47,48,49)/b6-5-,9-8-,18-15-,27-24-/t38-,39-,40-/m1/s1
• InChIKey: GIQVAWVKLABYIJ-XFXBZZJVSA-N
• XLogP: 10.15
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.03
LogP ≤ 5	10.15
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The IUPAC name of [(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (CID 156971464) is [(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The InChIKey is GIQVAWVKLABYIJ-XFXBZZJVSA-N. The full InChI is InChI=1S/C42H75O10P/c1-4-5-6-7-8-9-10-15-18-21-24-27-31-39(43)40(44)32-29-34-42(46)52-38(36-51-53(47,48)49)35-50-41(45)33-28-25-22-19-16-13-11-12-14-17-20-23-26-30-37(2)3/h5-6,8-9,15,18,24,27,37-40,43-44H,4,7,10-14,16-17,19-23,25-26,28-36H2,1-3H3,(H2,47,48,49)/b6-5-,9-8-,18-15-,27-24-/t38-,39-,40-/m1/s1.

What are the key properties of [(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

[(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate has a molecular weight of 771.03 g/mol, XLogP of 10.15, 36 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 156971464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).