[(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylicosanoate

C47H85O12P — CID 156974268

About [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylicosanoate

[(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylicosanoate (PubChem CID 156974268) has the molecular formula C47H85O12P and a molecular weight of 873.16 g/mol. Its IUPAC name is [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylicosanoate
• PubChem CID: 156974268
• Molecular Formula: C47H85O12P
• Molecular Weight: 873.16 g/mol
• Exact Mass: 872.58
• IUPAC Name: [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylicosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C47H85O12P/c1-4-6-7-8-9-10-11-17-20-23-26-29-33-44(50)45(51)34-31-36-46(52)56-39-43(40-58-60(54,55)57-38-42(49)37-48)59-47(53)35-30-27-24-21-18-15-13-12-14-16-19-22-25-28-32-41(3)5-2/h6-7,9-10,17,20,26,29,41-45,48-51H,4-5,8,11-16,18-19,21-25,27-28,30-40H2,1-3H3,(H,54,55)/b7-6-,10-9-,20-17-,29-26-/t41?,42-,43+,44-,45-/m0/s1
• InChIKey: PSHXVZPCTPPAFF-ROCHMSLVSA-N
• XLogP: 10.30
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 42
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.16
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylicosanoate?

The IUPAC name of [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylicosanoate (CID 156974268) is [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylicosanoate.

What is the SMILES notation for [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylicosanoate?

The canonical SMILES for [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylicosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylicosanoate?

The InChIKey is PSHXVZPCTPPAFF-ROCHMSLVSA-N. The full InChI is InChI=1S/C47H85O12P/c1-4-6-7-8-9-10-11-17-20-23-26-29-33-44(50)45(51)34-31-36-46(52)56-39-43(40-58-60(54,55)57-38-42(49)37-48)59-47(53)35-30-27-24-21-18-15-13-12-14-16-19-22-25-28-32-41(3)5-2/h6-7,9-10,17,20,26,29,41-45,48-51H,4-5,8,11-16,18-19,21-25,27-28,30-40H2,1-3H3,(H,54,55)/b7-6-,10-9-,20-17-,29-26-/t41?,42-,43+,44-,45-/m0/s1.

What are the key properties of [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylicosanoate?

[(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylicosanoate has a molecular weight of 873.16 g/mol, XLogP of 10.30, 42 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylicosanoate is sourced from PubChem (CID 156974268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).