[(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

C40H70O6 — CID 157007464

About [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

[(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 157007464) 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)-20-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 157007464
• 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)-20-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CC(C)CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO
• InChI: InChI=1S/C40H70O6/c1-37(2)31-27-23-19-15-11-10-13-17-21-25-29-33-40(44)46-38(35-42)36-45-39(43)32-28-24-20-16-12-8-6-4-3-5-7-9-14-18-22-26-30-34-41/h3,5-6,8-9,14,16,20,37-38,41-42H,4,7,10-13,15,17-19,21-36H2,1-2H3/b5-3-,8-6-,14-9-,20-16-/t38-/m0/s1
• InChIKey: HEADICMRVPDJOM-SIUGCAFRSA-N
• XLogP: 10.28
• 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	10.28
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)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (CID 157007464) is [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is CC(C)CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO.

What is the InChIKey of [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is HEADICMRVPDJOM-SIUGCAFRSA-N. The full InChI is InChI=1S/C40H70O6/c1-37(2)31-27-23-19-15-11-10-13-17-21-25-29-33-40(44)46-38(35-42)36-45-39(43)32-28-24-20-16-12-8-6-4-3-5-7-9-14-18-22-26-30-34-41/h3,5-6,8-9,14,16,20,37-38,41-42H,4,7,10-13,15,17-19,21-36H2,1-2H3/b5-3-,8-6-,14-9-,20-16-/t38-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

[(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 646.99 g/mol, XLogP of 10.28, 33 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)-20-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 157007464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).