[(2S)-3-hydroxy-2-(18-methylnonadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

C43H74O6 — CID 157008210

About [(2S)-3-hydroxy-2-(18-methylnonadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

[(2S)-3-hydroxy-2-(18-methylnonadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (PubChem CID 157008210) has the molecular formula C43H74O6 and a molecular weight of 687.06 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(18-methylnonadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-(18-methylnonadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• PubChem CID: 157008210
• Molecular Formula: C43H74O6
• Molecular Weight: 687.06 g/mol
• Exact Mass: 686.55
• IUPAC Name: [(2S)-3-hydroxy-2-(18-methylnonadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C43H74O6/c1-4-5-6-7-8-9-10-13-17-20-23-26-29-33-40(45)34-31-36-42(46)48-38-41(37-44)49-43(47)35-30-27-24-21-18-15-12-11-14-16-19-22-25-28-32-39(2)3/h5-6,8-9,13,17,23,26,29,33,39-41,44-45H,4,7,10-12,14-16,18-22,24-25,27-28,30-32,34-38H2,1-3H3/b6-5-,9-8-,17-13-,26-23-,33-29+/t40?,41-/m0/s1
• InChIKey: ATXUHKIWDFMZQZ-RZIRTVKESA-N
• XLogP: 11.22
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.06
LogP ≤ 5	11.22
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)-3-hydroxy-2-(18-methylnonadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The IUPAC name of [(2S)-3-hydroxy-2-(18-methylnonadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (CID 157008210) is [(2S)-3-hydroxy-2-(18-methylnonadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-(18-methylnonadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-(18-methylnonadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-3-hydroxy-2-(18-methylnonadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The InChIKey is ATXUHKIWDFMZQZ-RZIRTVKESA-N. The full InChI is InChI=1S/C43H74O6/c1-4-5-6-7-8-9-10-13-17-20-23-26-29-33-40(45)34-31-36-42(46)48-38-41(37-44)49-43(47)35-30-27-24-21-18-15-12-11-14-16-19-22-25-28-32-39(2)3/h5-6,8-9,13,17,23,26,29,33,39-41,44-45H,4,7,10-12,14-16,18-22,24-25,27-28,30-32,34-38H2,1-3H3/b6-5-,9-8-,17-13-,26-23-,33-29+/t40?,41-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-(18-methylnonadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

[(2S)-3-hydroxy-2-(18-methylnonadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate has a molecular weight of 687.06 g/mol, XLogP of 11.22, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-(18-methylnonadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is sourced from PubChem (CID 157008210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).