[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate

C45H80O6 — CID 157008513

About [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate

[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate (PubChem CID 157008513) has the molecular formula C45H80O6 and a molecular weight of 717.13 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate
• PubChem CID: 157008513
• Molecular Formula: C45H80O6
• Molecular Weight: 717.13 g/mol
• Exact Mass: 716.60
• IUPAC Name: [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate
• SMILES: CC[C@@H](O)CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C45H80O6/c1-4-42(47)36-32-28-24-20-16-12-9-10-14-18-22-26-30-34-38-45(49)51-43(39-46)40-50-44(48)37-33-29-25-21-17-13-8-6-5-7-11-15-19-23-27-31-35-41(2)3/h10,12,14,16,22,24,26,28,41-43,46-47H,4-9,11,13,15,17-21,23,25,27,29-40H2,1-3H3/b14-10-,16-12-,26-22-,28-24-/t42-,43+/m1/s1
• InChIKey: YIOFPBQGMAFRQQ-FHKLXHEQSA-N
• XLogP: 12.23
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.13
LogP ≤ 5	12.23
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'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate (CID 157008513) is [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate is CC[C@@H](O)CC/C=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,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

The InChIKey is YIOFPBQGMAFRQQ-FHKLXHEQSA-N. The full InChI is InChI=1S/C45H80O6/c1-4-42(47)36-32-28-24-20-16-12-9-10-14-18-22-26-30-34-38-45(49)51-43(39-46)40-50-44(48)37-33-29-25-21-17-13-8-6-5-7-11-15-19-23-27-31-35-41(2)3/h10,12,14,16,22,24,26,28,41-43,46-47H,4-9,11,13,15,17-21,23,25,27,29-40H2,1-3H3/b14-10-,16-12-,26-22-,28-24-/t42-,43+/m1/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate has a molecular weight of 717.13 g/mol, XLogP of 12.23, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate is sourced from PubChem (CID 157008513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).