[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate

C35H60O6 — CID 157006438

About [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate

[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 157006438) has the molecular formula C35H60O6 and a molecular weight of 576.86 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 157006438
• Molecular Formula: C35H60O6
• Molecular Weight: 576.86 g/mol
• Exact Mass: 576.44
• IUPAC Name: [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CC[C@H](O)CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)C
• InChI: InChI=1S/C35H60O6/c1-4-32(37)26-22-18-13-11-9-7-5-6-8-10-12-14-19-23-27-34(38)40-30-33(29-36)41-35(39)28-24-20-16-15-17-21-25-31(2)3/h6-9,12-14,18,31-33,36-37H,4-5,10-11,15-17,19-30H2,1-3H3/b8-6-,9-7-,14-12-,18-13-/t32-,33-/m0/s1
• InChIKey: GRNSCGRNRAGQGO-GXIMAFOCSA-N
• XLogP: 8.33
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.86
LogP ≤ 5	8.33
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-(10-methylundecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate (CID 157006438) is [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate is CC[C@H](O)CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)C.

What is the InChIKey of [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is GRNSCGRNRAGQGO-GXIMAFOCSA-N. The full InChI is InChI=1S/C35H60O6/c1-4-32(37)26-22-18-13-11-9-7-5-6-8-10-12-14-19-23-27-34(38)40-30-33(29-36)41-35(39)28-24-20-16-15-17-21-25-31(2)3/h6-9,12-14,18,31-33,36-37H,4-5,10-11,15-17,19-30H2,1-3H3/b8-6-,9-7-,14-12-,18-13-/t32-,33-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate?

[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 576.86 g/mol, XLogP of 8.33, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 157006438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).