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

C47H85O11P — CID 156974204

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

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate (PubChem CID 156974204) has the molecular formula C47H85O11P and a molecular weight of 857.16 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate
• PubChem CID: 156974204
• Molecular Formula: C47H85O11P
• Molecular Weight: 857.16 g/mol
• Exact Mass: 856.58
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate
• SMILES: CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)CC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C47H85O11P/c1-4-42(3)34-30-26-22-18-14-10-6-8-13-17-21-25-29-33-37-47(52)58-45(41-57-59(53,54)56-39-44(50)38-48)40-55-46(51)36-32-28-24-20-16-12-9-7-11-15-19-23-27-31-35-43(49)5-2/h9,11-12,15,20,23-24,27,42-45,48-50H,4-8,10,13-14,16-19,21-22,25-26,28-41H2,1-3H3,(H,53,54)/b12-9-,15-11-,24-20-,27-23-/t42?,43-,44-,45+/m0/s1
• InChIKey: NFHFNMCIEFGULX-UFJKBIDKSA-N
• XLogP: 11.33
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.16
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate (CID 156974204) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate.

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

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

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

The InChIKey is NFHFNMCIEFGULX-UFJKBIDKSA-N. The full InChI is InChI=1S/C47H85O11P/c1-4-42(3)34-30-26-22-18-14-10-6-8-13-17-21-25-29-33-37-47(52)58-45(41-57-59(53,54)56-39-44(50)38-48)40-55-46(51)36-32-28-24-20-16-12-9-7-11-15-19-23-27-31-35-43(49)5-2/h9,11-12,15,20,23-24,27,42-45,48-50H,4-8,10,13-14,16-19,21-22,25-26,28-41H2,1-3H3,(H,53,54)/b12-9-,15-11-,24-20-,27-23-/t42?,43-,44-,45+/m0/s1.

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

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate has a molecular weight of 857.16 g/mol, XLogP of 11.33, 42 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate is sourced from PubChem (CID 156974204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).