[(2R)-3-heptadecanoyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

C40H70O6 — CID 157003728

About [(2R)-3-heptadecanoyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

[(2R)-3-heptadecanoyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (PubChem CID 157003728) has the molecular formula C40H70O6 and a molecular weight of 646.99 g/mol. Its IUPAC name is [(2R)-3-heptadecanoyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-heptadecanoyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
• PubChem CID: 157003728
• Molecular Formula: C40H70O6
• Molecular Weight: 646.99 g/mol
• Exact Mass: 646.52
• IUPAC Name: [(2R)-3-heptadecanoyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C40H70O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-39(43)45-35-38(42)36-46-40(44)34-30-32-37(41)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,28,31,37-38,41-42H,3-11,13,15-17,19,21-23,25,27,29-30,32-36H2,1-2H3/b14-12-,20-18-,26-24-,31-28+/t37-,38-/m1/s1
• InChIKey: ROHPDCFEJZUBGO-DLBMDOIISA-N
• XLogP: 10.42
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.99
LogP ≤ 5	10.42
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 [(2R)-3-heptadecanoyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The IUPAC name of [(2R)-3-heptadecanoyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (CID 157003728) is [(2R)-3-heptadecanoyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-3-heptadecanoyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-3-heptadecanoyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-heptadecanoyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The InChIKey is ROHPDCFEJZUBGO-DLBMDOIISA-N. The full InChI is InChI=1S/C40H70O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-39(43)45-35-38(42)36-46-40(44)34-30-32-37(41)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,28,31,37-38,41-42H,3-11,13,15-17,19,21-23,25,27,29-30,32-36H2,1-2H3/b14-12-,20-18-,26-24-,31-28+/t37-,38-/m1/s1.

What are the key properties of [(2R)-3-heptadecanoyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

[(2R)-3-heptadecanoyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate has a molecular weight of 646.99 g/mol, XLogP of 10.42, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-heptadecanoyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 157003728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).