[(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate

C45H83O10P — CID 156971745

About [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate

[(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate (PubChem CID 156971745) has the molecular formula C45H83O10P and a molecular weight of 815.12 g/mol. Its IUPAC name is [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate
• PubChem CID: 156971745
• Molecular Formula: C45H83O10P
• Molecular Weight: 815.12 g/mol
• Exact Mass: 814.57
• IUPAC Name: [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C45H83O10P/c1-4-5-6-7-8-9-10-18-21-24-27-30-34-42(46)43(47)35-32-37-44(48)53-38-41(39-54-56(50,51)52)55-45(49)36-31-28-25-22-19-16-14-12-11-13-15-17-20-23-26-29-33-40(2)3/h8-9,18,21,27,30,40-43,46-47H,4-7,10-17,19-20,22-26,28-29,31-39H2,1-3H3,(H2,50,51,52)/b9-8-,21-18-,30-27-/t41-,42?,43?/m1/s1
• InChIKey: KYRZRNHUWKCBRG-PUVPKFBKSA-N
• XLogP: 11.54
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.12
LogP ≤ 5	11.54
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-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate?

The IUPAC name of [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate (CID 156971745) is [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate.

What is the SMILES notation for [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate?

The canonical SMILES for [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate is CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate?

The InChIKey is KYRZRNHUWKCBRG-PUVPKFBKSA-N. The full InChI is InChI=1S/C45H83O10P/c1-4-5-6-7-8-9-10-18-21-24-27-30-34-42(46)43(47)35-32-37-44(48)53-38-41(39-54-56(50,51)52)55-45(49)36-31-28-25-22-19-16-14-12-11-13-15-17-20-23-26-29-33-40(2)3/h8-9,18,21,27,30,40-43,46-47H,4-7,10-17,19-20,22-26,28-29,31-39H2,1-3H3,(H2,50,51,52)/b9-8-,21-18-,30-27-/t41-,42?,43?/m1/s1.

What are the key properties of [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate?

[(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate has a molecular weight of 815.12 g/mol, XLogP of 11.54, 40 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate is sourced from PubChem (CID 156971745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).