[(2S)-3-docosanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

C47H80O6 — CID 157004917

About [(2S)-3-docosanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

[(2S)-3-docosanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (PubChem CID 157004917) has the molecular formula C47H80O6 and a molecular weight of 741.15 g/mol. Its IUPAC name is [(2S)-3-docosanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-3-docosanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
• PubChem CID: 157004917
• Molecular Formula: C47H80O6
• Molecular Weight: 741.15 g/mol
• Exact Mass: 740.60
• IUPAC Name: [(2S)-3-docosanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H80O6/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-28-32-36-40-46(50)52-42-45(49)43-53-47(51)41-37-33-29-26-23-22-24-27-31-35-39-44(48)38-34-30-10-8-6-4-2/h6,8,22-23,27,29-31,33-35,39,44-45,48-49H,3-5,7,9-21,24-26,28,32,36-38,40-43H2,1-2H3/b8-6-,23-22-,31-27-,33-29-,34-30-,39-35+/t44?,45-/m0/s1
• InChIKey: VXFQVUUWHMDYEC-LKFQZWGXSA-N
• XLogP: 12.70
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.15
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-docosanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The IUPAC name of [(2S)-3-docosanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (CID 157004917) is [(2S)-3-docosanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

What is the SMILES notation for [(2S)-3-docosanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The canonical SMILES for [(2S)-3-docosanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-docosanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The InChIKey is VXFQVUUWHMDYEC-LKFQZWGXSA-N. The full InChI is InChI=1S/C47H80O6/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-28-32-36-40-46(50)52-42-45(49)43-53-47(51)41-37-33-29-26-23-22-24-27-31-35-39-44(48)38-34-30-10-8-6-4-2/h6,8,22-23,27,29-31,33-35,39,44-45,48-49H,3-5,7,9-21,24-26,28,32,36-38,40-43H2,1-2H3/b8-6-,23-22-,31-27-,33-29-,34-30-,39-35+/t44?,45-/m0/s1.

What are the key properties of [(2S)-3-docosanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

[(2S)-3-docosanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate has a molecular weight of 741.15 g/mol, XLogP of 12.70, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-docosanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is sourced from PubChem (CID 157004917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).