[(2S)-1-hydroxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

C43H76O7 — CID 157008225

About [(2S)-1-hydroxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

[(2S)-1-hydroxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (PubChem CID 157008225) has the molecular formula C43H76O7 and a molecular weight of 705.07 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• PubChem CID: 157008225
• Molecular Formula: C43H76O7
• Molecular Weight: 705.07 g/mol
• Exact Mass: 704.56
• IUPAC Name: [(2S)-1-hydroxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C43H76O7/c1-4-5-6-7-8-9-10-16-19-22-25-28-32-40(45)41(46)33-30-35-43(48)50-39(36-44)37-49-42(47)34-29-26-23-20-17-14-12-11-13-15-18-21-24-27-31-38(2)3/h5-6,8-9,16,19,25,28,38-41,44-46H,4,7,10-15,17-18,20-24,26-27,29-37H2,1-3H3/b6-5-,9-8-,19-16-,28-25-/t39-,40+,41+/m0/s1
• InChIKey: OAVFUWDHTYZPDX-JMRIZQJRSA-N
• XLogP: 10.42
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.07
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-1-hydroxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The IUPAC name of [(2S)-1-hydroxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (CID 157008225) is [(2S)-1-hydroxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-1-hydroxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The InChIKey is OAVFUWDHTYZPDX-JMRIZQJRSA-N. The full InChI is InChI=1S/C43H76O7/c1-4-5-6-7-8-9-10-16-19-22-25-28-32-40(45)41(46)33-30-35-43(48)50-39(36-44)37-49-42(47)34-29-26-23-20-17-14-12-11-13-15-18-21-24-27-31-38(2)3/h5-6,8-9,16,19,25,28,38-41,44-46H,4,7,10-15,17-18,20-24,26-27,29-37H2,1-3H3/b6-5-,9-8-,19-16-,28-25-/t39-,40+,41+/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

[(2S)-1-hydroxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate has a molecular weight of 705.07 g/mol, XLogP of 10.42, 35 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 157008225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).