[(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate

C47H85O10P — CID 156969776

About [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate

[(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate (PubChem CID 156969776) has the molecular formula C47H85O10P and a molecular weight of 841.16 g/mol. Its IUPAC name is [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
• PubChem CID: 156969776
• Molecular Formula: C47H85O10P
• Molecular Weight: 841.16 g/mol
• Exact Mass: 840.59
• IUPAC Name: [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
• 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)CCCCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C47H85O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-39-47(51)57-43(42-56-58(52,53)54)41-55-46(50)40-36-38-45(49)44(48)37-34-32-30-28-26-16-14-12-10-8-6-4-2/h12,14,17-18,26,28,32,34,43-45,48-49H,3-11,13,15-16,19-25,27,29-31,33,35-42H2,1-2H3,(H2,52,53,54)/b14-12-,18-17-,28-26-,34-32-/t43-,44?,45?/m1/s1
• InChIKey: DNNDEECEWWDTPR-PWNQDAFWSA-N
• XLogP: 12.24
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.16
LogP ≤ 5	12.24
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] (Z)-tetracos-15-enoate?

The IUPAC name of [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate (CID 156969776) is [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate 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)CCCCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate?

The InChIKey is DNNDEECEWWDTPR-PWNQDAFWSA-N. The full InChI is InChI=1S/C47H85O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-39-47(51)57-43(42-56-58(52,53)54)41-55-46(50)40-36-38-45(49)44(48)37-34-32-30-28-26-16-14-12-10-8-6-4-2/h12,14,17-18,26,28,32,34,43-45,48-49H,3-11,13,15-16,19-25,27,29-31,33,35-42H2,1-2H3,(H2,52,53,54)/b14-12-,18-17-,28-26-,34-32-/t43-,44?,45?/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] (Z)-tetracos-15-enoate?

[(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate has a molecular weight of 841.16 g/mol, XLogP of 12.24, 42 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] (Z)-tetracos-15-enoate is sourced from PubChem (CID 156969776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).