[(2S)-1-hydroxy-3-(18-methylicosanoyloxy)propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

C46H78O6 — CID 157006157

About [(2S)-1-hydroxy-3-(18-methylicosanoyloxy)propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

[(2S)-1-hydroxy-3-(18-methylicosanoyloxy)propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (PubChem CID 157006157) has the molecular formula C46H78O6 and a molecular weight of 727.12 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(18-methylicosanoyloxy)propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-(18-methylicosanoyloxy)propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
• PubChem CID: 157006157
• Molecular Formula: C46H78O6
• Molecular Weight: 727.12 g/mol
• Exact Mass: 726.58
• IUPAC Name: [(2S)-1-hydroxy-3-(18-methylicosanoyloxy)propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C46H78O6/c1-4-6-7-8-9-10-11-14-18-21-24-27-31-36-43(48)37-32-29-34-39-46(50)52-44(40-47)41-51-45(49)38-33-28-25-22-19-16-13-12-15-17-20-23-26-30-35-42(3)5-2/h6-7,9-10,14,18,24,27,29,31-32,36,42-44,47-48H,4-5,8,11-13,15-17,19-23,25-26,28,30,33-35,37-41H2,1-3H3/b7-6-,10-9-,18-14-,27-24-,32-29-,36-31-/t42?,43?,44-/m0/s1
• InChIKey: FBTZOKMBQUOADO-HBRJAUFSSA-N
• XLogP: 12.17
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.12
LogP ≤ 5	12.17
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)-1-hydroxy-3-(18-methylicosanoyloxy)propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The IUPAC name of [(2S)-1-hydroxy-3-(18-methylicosanoyloxy)propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (CID 157006157) is [(2S)-1-hydroxy-3-(18-methylicosanoyloxy)propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-(18-methylicosanoyloxy)propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-(18-methylicosanoyloxy)propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2S)-1-hydroxy-3-(18-methylicosanoyloxy)propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The InChIKey is FBTZOKMBQUOADO-HBRJAUFSSA-N. The full InChI is InChI=1S/C46H78O6/c1-4-6-7-8-9-10-11-14-18-21-24-27-31-36-43(48)37-32-29-34-39-46(50)52-44(40-47)41-51-45(49)38-33-28-25-22-19-16-13-12-15-17-20-23-26-30-35-42(3)5-2/h6-7,9-10,14,18,24,27,29,31-32,36,42-44,47-48H,4-5,8,11-13,15-17,19-23,25-26,28,30,33-35,37-41H2,1-3H3/b7-6-,10-9-,18-14-,27-24-,32-29-,36-31-/t42?,43?,44-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-(18-methylicosanoyloxy)propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

[(2S)-1-hydroxy-3-(18-methylicosanoyloxy)propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate has a molecular weight of 727.12 g/mol, XLogP of 12.17, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-(18-methylicosanoyloxy)propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate is sourced from PubChem (CID 157006157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).