[(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

C43H74O6 — CID 157008200

About [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

[(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (PubChem CID 157008200) has the molecular formula C43H74O6 and a molecular weight of 687.06 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• PubChem CID: 157008200
• Molecular Formula: C43H74O6
• Molecular Weight: 687.06 g/mol
• Exact Mass: 686.55
• IUPAC Name: [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• SMILES: CC[C@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C43H74O6/c1-4-40(44)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-43(47)49-38-41(45)37-48-42(46)35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-39(2)3/h8,10,12,14,20,22,24,26,30,34,39-41,44-45H,4-7,9,11,13,15-19,21,23,25,27-29,31-33,35-38H2,1-3H3/b12-8-,14-10-,24-20-,26-22-,34-30+/t40-,41-/m0/s1
• InChIKey: GXZCFGJEWLLUGV-KWMSYGBSSA-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)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The IUPAC name of [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (CID 157008200) is [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The canonical SMILES for [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is CC[C@H](O)/C=C/C=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,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The InChIKey is GXZCFGJEWLLUGV-KWMSYGBSSA-N. The full InChI is InChI=1S/C43H74O6/c1-4-40(44)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-43(47)49-38-41(45)37-48-42(46)35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-39(2)3/h8,10,12,14,20,22,24,26,30,34,39-41,44-45H,4-7,9,11,13,15-19,21,23,25,27-29,31-33,35-38H2,1-3H3/b12-8-,14-10-,24-20-,26-22-,34-30+/t40-,41-/m0/s1.

What are the key properties of [(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

[(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-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)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is sourced from PubChem (CID 157008200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).