[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate

C40H68O6 — CID 157003845

About [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate

[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate (PubChem CID 157003845) 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,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
• PubChem CID: 157003845
• Molecular Formula: C40H68O6
• Molecular Weight: 644.98 g/mol
• Exact Mass: 644.50
• IUPAC Name: [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C40H68O6/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-33-39(43)45-35-38(42)36-46-40(44)34-30-26-22-19-18-20-24-28-32-37(41)31-27-23-10-8-6-4-2/h6,8,19-20,22-24,27-28,32,37-38,41-42H,3-5,7,9-18,21,25-26,29-31,33-36H2,1-2H3/b8-6-,22-19-,24-20-,27-23-,32-28+/t37?,38-/m0/s1
• InChIKey: BQWUQANPWRCFAN-GPINZYLZSA-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,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The IUPAC name of [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate (CID 157003845) is [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate.

What is the SMILES notation for [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The canonical SMILES for [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The InChIKey is BQWUQANPWRCFAN-GPINZYLZSA-N. The full InChI is InChI=1S/C40H68O6/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-33-39(43)45-35-38(42)36-46-40(44)34-30-26-22-19-18-20-24-28-32-37(41)31-27-23-10-8-6-4-2/h6,8,19-20,22-24,27-28,32,37-38,41-42H,3-5,7,9-18,21,25-26,29-31,33-36H2,1-2H3/b8-6-,22-19-,24-20-,27-23-,32-28+/t37?,38-/m0/s1.

What are the key properties of [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-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,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate is sourced from PubChem (CID 157003845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).