[(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

C45H76O6 — CID 157008240

About [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

[(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (PubChem CID 157008240) has the molecular formula C45H76O6 and a molecular weight of 713.10 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
• PubChem CID: 157008240
• Molecular Formula: C45H76O6
• Molecular Weight: 713.10 g/mol
• Exact Mass: 712.56
• IUPAC Name: [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C45H76O6/c1-4-5-6-7-25-30-35-42(46)36-31-26-21-17-14-15-19-23-28-33-38-45(49)51-40-43(47)39-50-44(48)37-32-27-22-18-13-11-9-8-10-12-16-20-24-29-34-41(2)3/h5-6,14-15,21,23,25-26,28,30-31,36,41-43,46-47H,4,7-13,16-20,22,24,27,29,32-35,37-40H2,1-3H3/b6-5-,15-14-,26-21-,28-23-,30-25-,36-31+/t42?,43-/m0/s1
• InChIKey: XODIWDOYGHVLQH-LGJUQLMMSA-N
• XLogP: 11.78
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.10
LogP ≤ 5	11.78
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] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The IUPAC name of [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (CID 157008240) is [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The canonical SMILES for [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The InChIKey is XODIWDOYGHVLQH-LGJUQLMMSA-N. The full InChI is InChI=1S/C45H76O6/c1-4-5-6-7-25-30-35-42(46)36-31-26-21-17-14-15-19-23-28-33-38-45(49)51-40-43(47)39-50-44(48)37-32-27-22-18-13-11-9-8-10-12-16-20-24-29-34-41(2)3/h5-6,14-15,21,23,25-26,28,30-31,36,41-43,46-47H,4,7-13,16-20,22,24,27,29,32-35,37-40H2,1-3H3/b6-5-,15-14-,26-21-,28-23-,30-25-,36-31+/t42?,43-/m0/s1.

What are the key properties of [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

[(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate has a molecular weight of 713.10 g/mol, XLogP of 11.78, 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] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is sourced from PubChem (CID 157008240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).