(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]heptadeca-4,8-diene-1-sulfonic acid

C37H65NO5S — CID 164508951

About (4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]heptadeca-4,8-diene-1-sulfonic acid

(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]heptadeca-4,8-diene-1-sulfonic acid (PubChem CID 164508951) has the molecular formula C37H65NO5S and a molecular weight of 636.00 g/mol. Its IUPAC name is (4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]heptadeca-4,8-diene-1-sulfonic acid.

Molecular Properties

• Compound Name: (4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]heptadeca-4,8-diene-1-sulfonic acid
• PubChem CID: 164508951
• Molecular Formula: C37H65NO5S
• Molecular Weight: 636.00 g/mol
• Exact Mass: 635.46
• IUPAC Name: (4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]heptadeca-4,8-diene-1-sulfonic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(CS(=O)(=O)O)C(O)/C=C/CC/C=C/CCCCCCCC
• InChI: InChI=1S/C37H65NO5S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(40)38-35(34-44(41,42)43)36(39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,22,24,30,32,35-36,39H,3-4,6,8-10,12,14-16,19-21,23,25-29,31,33-34H2,1-2H3,(H,38,40)(H,41,42,43)/b7-5-,13-11-,18-17-,24-22+,32-30+
• InChIKey: ZWWLZMOPNBKNQZ-QZNJHKDSSA-N
• XLogP: 9.73
• TPSA: 103.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 30
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.00
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]heptadeca-4,8-diene-1-sulfonic acid?

The IUPAC name of (4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]heptadeca-4,8-diene-1-sulfonic acid (CID 164508951) is (4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]heptadeca-4,8-diene-1-sulfonic acid.

What is the SMILES notation for (4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]heptadeca-4,8-diene-1-sulfonic acid?

The canonical SMILES for (4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]heptadeca-4,8-diene-1-sulfonic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(CS(=O)(=O)O)C(O)/C=C/CC/C=C/CCCCCCCC.

What is the InChIKey of (4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]heptadeca-4,8-diene-1-sulfonic acid?

The InChIKey is ZWWLZMOPNBKNQZ-QZNJHKDSSA-N. The full InChI is InChI=1S/C37H65NO5S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(40)38-35(34-44(41,42)43)36(39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,22,24,30,32,35-36,39H,3-4,6,8-10,12,14-16,19-21,23,25-29,31,33-34H2,1-2H3,(H,38,40)(H,41,42,43)/b7-5-,13-11-,18-17-,24-22+,32-30+.

What are the key properties of (4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]heptadeca-4,8-diene-1-sulfonic acid?

(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]heptadeca-4,8-diene-1-sulfonic acid has a molecular weight of 636.00 g/mol, XLogP of 9.73, 30 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]heptadeca-4,8-diene-1-sulfonic acid is sourced from PubChem (CID 164508951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).