[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

C39H66O6 — CID 157003626

About [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (PubChem CID 157003626) has the molecular formula C39H66O6 and a molecular weight of 630.95 g/mol. Its IUPAC name is [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• PubChem CID: 157003626
• Molecular Formula: C39H66O6
• Molecular Weight: 630.95 g/mol
• Exact Mass: 630.49
• IUPAC Name: [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](O)CC
• InChI: InChI=1S/C39H66O6/c1-3-5-6-7-8-9-10-13-17-20-23-26-29-32-38(42)44-35-37(34-40)45-39(43)33-30-27-24-21-18-15-12-11-14-16-19-22-25-28-31-36(41)4-2/h12,14-16,21-22,24-25,28,31,36-37,40-41H,3-11,13,17-20,23,26-27,29-30,32-35H2,1-2H3/b15-12-,16-14-,24-21-,25-22-,31-28+/t36-,37+/m1/s1
• InChIKey: OWJQPAMBAPGZCL-SBECSRHVSA-N
• XLogP: 9.81
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.95
LogP ≤ 5	9.81
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-hexadecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The IUPAC name of [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (CID 157003626) is [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

What is the SMILES notation for [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The canonical SMILES for [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](O)CC.

What is the InChIKey of [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The InChIKey is OWJQPAMBAPGZCL-SBECSRHVSA-N. The full InChI is InChI=1S/C39H66O6/c1-3-5-6-7-8-9-10-13-17-20-23-26-29-32-38(42)44-35-37(34-40)45-39(43)33-30-27-24-21-18-15-12-11-14-16-19-22-25-28-31-36(41)4-2/h12,14-16,21-22,24-25,28,31,36-37,40-41H,3-11,13,17-20,23,26-27,29-30,32-35H2,1-2H3/b15-12-,16-14-,24-21-,25-22-,31-28+/t36-,37+/m1/s1.

What are the key properties of [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate has a molecular weight of 630.95 g/mol, XLogP of 9.81, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is sourced from PubChem (CID 157003626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).