[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

C46H75O12P — CID 156973437

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (PubChem CID 156973437) has the molecular formula C46H75O12P and a molecular weight of 851.07 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• PubChem CID: 156973437
• Molecular Formula: C46H75O12P
• Molecular Weight: 851.07 g/mol
• Exact Mass: 850.50
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (5S,6S,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\CCCCCCC(=O)O[C@H](COC(=O)CCC[C@H](O)[C@@H](O)C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C46H75O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-35-46(52)58-42(40-57-59(53,54)56-38-41(48)37-47)39-55-45(51)36-32-34-44(50)43(49)33-30-28-26-24-22-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-22,24,28,30,41-44,47-50H,3-4,9-10,15-16,19,23,25-27,29,31-40H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,24-22-,30-28-/t41-,42+,43-,44-/m0/s1
• InChIKey: KWHKIVBOPCBBOO-CPPDYFGJSA-N
• XLogP: 9.16
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.07
LogP ≤ 5	9.16
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)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (CID 156973437) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (5S,6S,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\CCCCCCC(=O)O[C@H](COC(=O)CCC[C@H](O)[C@@H](O)C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The InChIKey is KWHKIVBOPCBBOO-CPPDYFGJSA-N. The full InChI is InChI=1S/C46H75O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-35-46(52)58-42(40-57-59(53,54)56-38-41(48)37-47)39-55-45(51)36-32-34-44(50)43(49)33-30-28-26-24-22-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-22,24,28,30,41-44,47-50H,3-4,9-10,15-16,19,23,25-27,29,31-40H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,24-22-,30-28-/t41-,42+,43-,44-/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate has a molecular weight of 851.07 g/mol, XLogP of 9.16, 38 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 156973437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).