[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate

C45H78O6 — CID 157008589

About [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate

[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate (PubChem CID 157008589) has the molecular formula C45H78O6 and a molecular weight of 715.11 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate
• PubChem CID: 157008589
• Molecular Formula: C45H78O6
• Molecular Weight: 715.11 g/mol
• Exact Mass: 714.58
• IUPAC Name: [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate
• SMILES: CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C45H78O6/c1-4-5-29-35-42(47)36-31-26-22-18-14-12-16-20-24-28-33-38-45(49)51-43(39-46)40-50-44(48)37-32-27-23-19-15-11-9-7-6-8-10-13-17-21-25-30-34-41(2)3/h12,14,20,22,24,26,31,36,41,43,46H,4-11,13,15-19,21,23,25,27-30,32-35,37-40H2,1-3H3/b14-12-,24-20-,26-22-,36-31+/t43-/m0/s1
• InChIKey: KQUMCLPOPGJIIL-UFZWDREOSA-N
• XLogP: 12.44
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.11
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate (CID 157008589) is [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate is CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

The InChIKey is KQUMCLPOPGJIIL-UFZWDREOSA-N. The full InChI is InChI=1S/C45H78O6/c1-4-5-29-35-42(47)36-31-26-22-18-14-12-16-20-24-28-33-38-45(49)51-43(39-46)40-50-44(48)37-32-27-23-19-15-11-9-7-6-8-10-13-17-21-25-30-34-41(2)3/h12,14,20,22,24,26,31,36,41,43,46H,4-11,13,15-19,21,23,25,27-30,32-35,37-40H2,1-3H3/b14-12-,24-20-,26-22-,36-31+/t43-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate has a molecular weight of 715.11 g/mol, XLogP of 12.44, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate is sourced from PubChem (CID 157008589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).