[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(17-methyloctadecanoyloxy)propan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

C45H81O13P — CID 156975168

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(17-methyloctadecanoyloxy)propan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(17-methyloctadecanoyloxy)propan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate (PubChem CID 156975168) has the molecular formula C45H81O13P and a molecular weight of 861.10 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(17-methyloctadecanoyloxy)propan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(17-methyloctadecanoyloxy)propan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
• PubChem CID: 156975168
• Molecular Formula: C45H81O13P
• Molecular Weight: 861.10 g/mol
• Exact Mass: 860.54
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(17-methyloctadecanoyloxy)propan-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)CCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C45H81O13P/c1-4-5-21-28-39(47)29-23-18-15-16-19-24-30-42(49)43(50)31-26-33-45(52)58-41(37-57-59(53,54)56-35-40(48)34-46)36-55-44(51)32-25-20-14-12-10-8-6-7-9-11-13-17-22-27-38(2)3/h15-16,18-19,23-24,29-30,38-43,46-50H,4-14,17,20-22,25-28,31-37H2,1-3H3,(H,53,54)/b18-15-,19-16+,29-23+,30-24+/t39-,40-,41+,42-,43-/m0/s1
• InChIKey: CGWQFYAJROFWFV-NIDGIZMWSA-N
• XLogP: 8.49
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	861.10
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(17-methyloctadecanoyloxy)propan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(17-methyloctadecanoyloxy)propan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate (CID 156975168) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(17-methyloctadecanoyloxy)propan-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-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(17-methyloctadecanoyloxy)propan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(17-methyloctadecanoyloxy)propan-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)CCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(17-methyloctadecanoyloxy)propan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?

The InChIKey is CGWQFYAJROFWFV-NIDGIZMWSA-N. The full InChI is InChI=1S/C45H81O13P/c1-4-5-21-28-39(47)29-23-18-15-16-19-24-30-42(49)43(50)31-26-33-45(52)58-41(37-57-59(53,54)56-35-40(48)34-46)36-55-44(51)32-25-20-14-12-10-8-6-7-9-11-13-17-22-27-38(2)3/h15-16,18-19,23-24,29-30,38-43,46-50H,4-14,17,20-22,25-28,31-37H2,1-3H3,(H,53,54)/b18-15-,19-16+,29-23+,30-24+/t39-,40-,41+,42-,43-/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(17-methyloctadecanoyloxy)propan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(17-methyloctadecanoyloxy)propan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate has a molecular weight of 861.10 g/mol, XLogP of 8.49, 40 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(17-methyloctadecanoyloxy)propan-2-yl] (5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate is sourced from PubChem (CID 156975168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).