2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid

C49H56N2O11 — CID 74762667

About 2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid

2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid (PubChem CID 74762667) has the molecular formula C49H56N2O11 and a molecular weight of 848.99 g/mol. Its IUPAC name is 2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid
• PubChem CID: 74762667
• Molecular Formula: C49H56N2O11
• Molecular Weight: 848.99 g/mol
• Exact Mass: 848.39
• IUPAC Name: 2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(C)(C)[C@@H](OC(=O)c1cccnc1)C(=O)NCCC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
• InChI: InChI=1S/C49H56N2O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-42(52)59-36-49(2,3)44(62-47(57)37-26-25-33-50-35-37)45(54)51-34-32-43(53)60-41-30-24-22-28-39(41)48(58)61-40-29-23-21-27-38(40)46(55)56/h5-6,8-9,11-12,14-15,17-18,21-30,33,35,44H,4,7,10,13,16,19-20,31-32,34,36H2,1-3H3,(H,51,54)(H,55,56)/b6-5-,9-8-,12-11-,15-14-,18-17-/t44-/m0/s1
• InChIKey: UZFLNQAUGUKSGW-KGVFERNLSA-N
• XLogP: 9.13
• TPSA: 184.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.99
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid?

The IUPAC name of 2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid (CID 74762667) is 2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid.

What is the SMILES notation for 2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid?

The canonical SMILES for 2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(C)(C)[C@@H](OC(=O)c1cccnc1)C(=O)NCCC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O.

What is the InChIKey of 2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid?

The InChIKey is UZFLNQAUGUKSGW-KGVFERNLSA-N. The full InChI is InChI=1S/C49H56N2O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-42(52)59-36-49(2,3)44(62-47(57)37-26-25-33-50-35-37)45(54)51-34-32-43(53)60-41-30-24-22-28-39(41)48(58)61-40-29-23-21-27-38(40)46(55)56/h5-6,8-9,11-12,14-15,17-18,21-30,33,35,44H,4,7,10,13,16,19-20,31-32,34,36H2,1-3H3,(H,51,54)(H,55,56)/b6-5-,9-8-,12-11-,15-14-,18-17-/t44-/m0/s1.

What are the key properties of 2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid?

2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid has a molecular weight of 848.99 g/mol, XLogP of 9.13, 26 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid is sourced from PubChem (CID 74762667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).