(4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]heptadeca-4,8,12-triene-1-sulfonic acid

C41H67NO5S — CID 164501719

About (4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]heptadeca-4,8,12-triene-1-sulfonic acid

(4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]heptadeca-4,8,12-triene-1-sulfonic acid (PubChem CID 164501719) has the molecular formula C41H67NO5S and a molecular weight of 686.06 g/mol. Its IUPAC name is (4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]heptadeca-4,8,12-triene-1-sulfonic acid.

Molecular Properties

• Compound Name: (4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]heptadeca-4,8,12-triene-1-sulfonic acid
• PubChem CID: 164501719
• Molecular Formula: C41H67NO5S
• Molecular Weight: 686.06 g/mol
• Exact Mass: 685.47
• IUPAC Name: (4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]heptadeca-4,8,12-triene-1-sulfonic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(CS(=O)(=O)O)C(O)/C=C/CC/C=C/CC/C=C/CCCC
• InChI: InChI=1S/C41H67NO5S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(44)42-39(38-48(45,46)47)40(43)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h5,7,10-13,17-18,20-21,23-24,26,28,34,36,39-40,43H,3-4,6,8-9,14-16,19,22,25,27,29-33,35,37-38H2,1-2H3,(H,42,44)(H,45,46,47)/b7-5-,12-10+,13-11-,18-17-,21-20-,24-23-,28-26+,36-34+
• InChIKey: ZIRPQQLAXYSCMD-JBPXPECTSA-N
• XLogP: 10.62
• TPSA: 103.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.06
LogP ≤ 5	10.62
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,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]heptadeca-4,8,12-triene-1-sulfonic acid?

The IUPAC name of (4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]heptadeca-4,8,12-triene-1-sulfonic acid (CID 164501719) is (4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]heptadeca-4,8,12-triene-1-sulfonic acid.

What is the SMILES notation for (4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]heptadeca-4,8,12-triene-1-sulfonic acid?

The canonical SMILES for (4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]heptadeca-4,8,12-triene-1-sulfonic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(CS(=O)(=O)O)C(O)/C=C/CC/C=C/CC/C=C/CCCC.

What is the InChIKey of (4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]heptadeca-4,8,12-triene-1-sulfonic acid?

The InChIKey is ZIRPQQLAXYSCMD-JBPXPECTSA-N. The full InChI is InChI=1S/C41H67NO5S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(44)42-39(38-48(45,46)47)40(43)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h5,7,10-13,17-18,20-21,23-24,26,28,34,36,39-40,43H,3-4,6,8-9,14-16,19,22,25,27,29-33,35,37-38H2,1-2H3,(H,42,44)(H,45,46,47)/b7-5-,12-10+,13-11-,18-17-,21-20-,24-23-,28-26+,36-34+.

What are the key properties of (4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]heptadeca-4,8,12-triene-1-sulfonic acid?

(4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]heptadeca-4,8,12-triene-1-sulfonic acid has a molecular weight of 686.06 g/mol, XLogP of 10.62, 31 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]heptadeca-4,8,12-triene-1-sulfonic acid is sourced from PubChem (CID 164501719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).