[(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate

C40H70O6 — CID 157007484

About [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate

[(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 157007484) has the molecular formula C40H70O6 and a molecular weight of 646.99 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 157007484
• Molecular Formula: C40H70O6
• Molecular Weight: 646.99 g/mol
• Exact Mass: 646.52
• IUPAC Name: [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCC[C@H](O)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C40H70O6/c1-4-5-30-37(42)31-26-22-18-14-10-6-7-11-15-19-23-27-32-39(43)45-35-38(34-41)46-40(44)33-28-24-20-16-12-8-9-13-17-21-25-29-36(2)3/h6-7,14-15,18-19,26,31,36-38,41-42H,4-5,8-13,16-17,20-25,27-30,32-35H2,1-3H3/b7-6-,18-14-,19-15-,31-26-/t37-,38-/m0/s1
• InChIKey: WDNYDHFQGGHCOW-WRDHJVNPSA-N
• XLogP: 10.28
• 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	646.99
LogP ≤ 5	10.28
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-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate (CID 157007484) is [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate is CCCC[C@H](O)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is WDNYDHFQGGHCOW-WRDHJVNPSA-N. The full InChI is InChI=1S/C40H70O6/c1-4-5-30-37(42)31-26-22-18-14-10-6-7-11-15-19-23-27-32-39(43)45-35-38(34-41)46-40(44)33-28-24-20-16-12-8-9-13-17-21-25-29-36(2)3/h6-7,14-15,18-19,26,31,36-38,41-42H,4-5,8-13,16-17,20-25,27-30,32-35H2,1-3H3/b7-6-,18-14-,19-15-,31-26-/t37-,38-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate?

[(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 646.99 g/mol, XLogP of 10.28, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 157007484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).