[(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate

C43H76O6 — CID 157008113

About [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate

[(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate (PubChem CID 157008113) has the molecular formula C43H76O6 and a molecular weight of 689.08 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
• PubChem CID: 157008113
• Molecular Formula: C43H76O6
• Molecular Weight: 689.08 g/mol
• Exact Mass: 688.56
• IUPAC Name: [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
• SMILES: CCCCC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C43H76O6/c1-4-5-27-33-40(44)34-29-24-20-16-12-10-14-18-22-26-31-36-43(47)49-38-41(45)37-48-42(46)35-30-25-21-17-13-9-7-6-8-11-15-19-23-28-32-39(2)3/h10,12,18,20,22,24,29,34,39-41,44-45H,4-9,11,13-17,19,21,23,25-28,30-33,35-38H2,1-3H3/b12-10-,22-18-,24-20-,34-29+/t40-,41+/m1/s1
• InChIKey: DCVRPSLZXGZIFB-MLQNQRBNSA-N
• XLogP: 11.45
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.08
LogP ≤ 5	11.45
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)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate (CID 157008113) is [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The canonical SMILES for [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate is CCCCC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The InChIKey is DCVRPSLZXGZIFB-MLQNQRBNSA-N. The full InChI is InChI=1S/C43H76O6/c1-4-5-27-33-40(44)34-29-24-20-16-12-10-14-18-22-26-31-36-43(47)49-38-41(45)37-48-42(46)35-30-25-21-17-13-9-7-6-8-11-15-19-23-28-32-39(2)3/h10,12,18,20,22,24,29,34,39-41,44-45H,4-9,11,13-17,19,21,23,25-28,30-33,35-38H2,1-3H3/b12-10-,22-18-,24-20-,34-29+/t40-,41+/m1/s1.

What are the key properties of [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

[(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate has a molecular weight of 689.08 g/mol, XLogP of 11.45, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 157008113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).