[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

C40H68O6 — CID 157003837

About [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (PubChem CID 157003837) has the molecular formula C40H68O6 and a molecular weight of 644.98 g/mol. Its IUPAC name is [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• PubChem CID: 157003837
• Molecular Formula: C40H68O6
• Molecular Weight: 644.98 g/mol
• Exact Mass: 644.50
• IUPAC Name: [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC
• InChI: InChI=1S/C40H68O6/c1-3-5-6-7-8-9-10-11-15-18-21-24-27-30-33-39(43)45-35-38(42)36-46-40(44)34-31-28-25-22-19-16-13-12-14-17-20-23-26-29-32-37(41)4-2/h13-14,16-17,22-23,25-26,29,32,37-38,41-42H,3-12,15,18-21,24,27-28,30-31,33-36H2,1-2H3/b16-13-,17-14-,25-22-,26-23-,32-29+/t37-,38-/m0/s1
• InChIKey: XJFAYBARHAXZLL-HXOWOXNESA-N
• XLogP: 10.20
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.98
LogP ≤ 5	10.20
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)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The IUPAC name of [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (CID 157003837) is [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

What is the SMILES notation for [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The canonical SMILES for [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=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)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The InChIKey is XJFAYBARHAXZLL-HXOWOXNESA-N. The full InChI is InChI=1S/C40H68O6/c1-3-5-6-7-8-9-10-11-15-18-21-24-27-30-33-39(43)45-35-38(42)36-46-40(44)34-31-28-25-22-19-16-13-12-14-17-20-23-26-29-32-37(41)4-2/h13-14,16-17,22-23,25-26,29,32,37-38,41-42H,3-12,15,18-21,24,27-28,30-31,33-36H2,1-2H3/b16-13-,17-14-,25-22-,26-23-,32-29+/t37-,38-/m0/s1.

What are the key properties of [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate has a molecular weight of 644.98 g/mol, XLogP of 10.20, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is sourced from PubChem (CID 157003837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).