[(2S)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

C47H72O5 — CID 134743328

About [(2S)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

[(2S)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate (PubChem CID 134743328) has the molecular formula C47H72O5 and a molecular weight of 717.09 g/mol. Its IUPAC name is [(2S)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 134743328
• Molecular Formula: C47H72O5
• Molecular Weight: 717.09 g/mol
• Exact Mass: 716.54
• IUPAC Name: [(2S)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C47H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35,37,45,48H,3-4,6,8-10,15-16,21-22,27-28,33-34,36,38-44H2,1-2H3/b7-5+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+,37-35+/t45-/m0/s1
• InChIKey: KDEYXPLTTWJJNN-UDPFUOMKSA-N
• XLogP: 12.84
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 34
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.09
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [(2S)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate (CID 134743328) is [(2S)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [(2S)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [(2S)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC.

What is the InChIKey of [(2S)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

The InChIKey is KDEYXPLTTWJJNN-UDPFUOMKSA-N. The full InChI is InChI=1S/C47H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35,37,45,48H,3-4,6,8-10,15-16,21-22,27-28,33-34,36,38-44H2,1-2H3/b7-5+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+,37-35+/t45-/m0/s1.

What are the key properties of [(2S)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

[(2S)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate has a molecular weight of 717.09 g/mol, XLogP of 12.84, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 134743328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).