[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate

C45H80O6 — CID 157008509

About [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate

[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate (PubChem CID 157008509) 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,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate
• PubChem CID: 157008509
• Molecular Formula: C45H80O6
• Molecular Weight: 717.13 g/mol
• Exact Mass: 716.60
• IUPAC Name: [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate
• SMILES: CC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](C)O
• InChI: InChI=1S/C45H80O6/c1-41(2)35-31-27-23-19-15-11-7-4-5-9-13-17-21-25-29-33-37-44(48)50-40-43(39-46)51-45(49)38-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-42(3)47/h8,10,12,14,20,22,24,26,41-43,46-47H,4-7,9,11,13,15-19,21,23,25,27-40H2,1-3H3/b12-8-,14-10-,24-20-,26-22-/t42-,43-/m0/s1
• InChIKey: OIWBJZIGDFWGPU-SAPDUQSKSA-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,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate (CID 157008509) is [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate is CC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](C)O.

What is the InChIKey of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

The InChIKey is OIWBJZIGDFWGPU-SAPDUQSKSA-N. The full InChI is InChI=1S/C45H80O6/c1-41(2)35-31-27-23-19-15-11-7-4-5-9-13-17-21-25-29-33-37-44(48)50-40-43(39-46)51-45(49)38-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-42(3)47/h8,10,12,14,20,22,24,26,41-43,46-47H,4-7,9,11,13,15-19,21,23,25,27-40H2,1-3H3/b12-8-,14-10-,24-20-,26-22-/t42-,43-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,19S)-19-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,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate is sourced from PubChem (CID 157008509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).