2-[(2S)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

C46H79NO8 — CID 171120039

About 2-[(2S)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

2-[(2S)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (PubChem CID 171120039) has the molecular formula C46H79NO8 and a molecular weight of 774.14 g/mol. Its IUPAC name is 2-[(2S)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[(2S)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• PubChem CID: 171120039
• Molecular Formula: C46H79NO8
• Molecular Weight: 774.14 g/mol
• Exact Mass: 773.58
• IUPAC Name: 2-[(2S)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(OCC[N+](C)(C)C)C(=O)[O-])OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H79NO8/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(48)53-40-42(41-54-46(45(50)51)52-39-38-47(3,4)5)55-44(49)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23,25,28,30,42,46H,6-7,9,11-13,15,17-19,22,24,26-27,29,31-41H2,1-5H3/b10-8-,16-14-,21-20-,25-23-,30-28-/t42-,46?/m1/s1
• InChIKey: ZBAKXBNRRVIIJD-KXWADRIMSA-N
• XLogP: 9.66
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.14
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The IUPAC name of 2-[(2S)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (CID 171120039) is 2-[(2S)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

What is the SMILES notation for 2-[(2S)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The canonical SMILES for 2-[(2S)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(OCC[N+](C)(C)C)C(=O)[O-])OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of 2-[(2S)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The InChIKey is ZBAKXBNRRVIIJD-KXWADRIMSA-N. The full InChI is InChI=1S/C46H79NO8/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(48)53-40-42(41-54-46(45(50)51)52-39-38-47(3,4)5)55-44(49)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23,25,28,30,42,46H,6-7,9,11-13,15,17-19,22,24,26-27,29,31-41H2,1-5H3/b10-8-,16-14-,21-20-,25-23-,30-28-/t42-,46?/m1/s1.

What are the key properties of 2-[(2S)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

2-[(2S)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate has a molecular weight of 774.14 g/mol, XLogP of 9.66, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is sourced from PubChem (CID 171120039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).