(4E,8E)-3-hydroxy-2-[[(Z)-2-hydroxyhexacos-11-enoyl]amino]dodeca-4,8-diene-1-sulfonic acid

C38H71NO6S — CID 164508156

About (4E,8E)-3-hydroxy-2-[[(Z)-2-hydroxyhexacos-11-enoyl]amino]dodeca-4,8-diene-1-sulfonic acid

(4E,8E)-3-hydroxy-2-[[(Z)-2-hydroxyhexacos-11-enoyl]amino]dodeca-4,8-diene-1-sulfonic acid (PubChem CID 164508156) has the molecular formula C38H71NO6S and a molecular weight of 670.05 g/mol. Its IUPAC name is (4E,8E)-3-hydroxy-2-[[(Z)-2-hydroxyhexacos-11-enoyl]amino]dodeca-4,8-diene-1-sulfonic acid.

Molecular Properties

• Compound Name: (4E,8E)-3-hydroxy-2-[[(Z)-2-hydroxyhexacos-11-enoyl]amino]dodeca-4,8-diene-1-sulfonic acid
• PubChem CID: 164508156
• Molecular Formula: C38H71NO6S
• Molecular Weight: 670.05 g/mol
• Exact Mass: 669.50
• IUPAC Name: (4E,8E)-3-hydroxy-2-[[(Z)-2-hydroxyhexacos-11-enoyl]amino]dodeca-4,8-diene-1-sulfonic acid
• SMILES: CCC/C=C/CC/C=C/C(O)C(CS(=O)(=O)O)NC(=O)C(O)CCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C38H71NO6S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-37(41)38(42)39-35(34-46(43,44)45)36(40)32-30-28-26-10-8-6-4-2/h8,10,20-21,30,32,35-37,40-41H,3-7,9,11-19,22-29,31,33-34H2,1-2H3,(H,39,42)(H,43,44,45)/b10-8+,21-20-,32-30+
• InChIKey: ZVIRPQNCFINDFX-PBKPKLLUSA-N
• XLogP: 9.54
• TPSA: 123.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 33
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.05
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[[(Z)-2-hydroxyhexacos-11-enoyl]amino]dodeca-4,8-diene-1-sulfonic acid?

The IUPAC name of (4E,8E)-3-hydroxy-2-[[(Z)-2-hydroxyhexacos-11-enoyl]amino]dodeca-4,8-diene-1-sulfonic acid (CID 164508156) is (4E,8E)-3-hydroxy-2-[[(Z)-2-hydroxyhexacos-11-enoyl]amino]dodeca-4,8-diene-1-sulfonic acid.

What is the SMILES notation for (4E,8E)-3-hydroxy-2-[[(Z)-2-hydroxyhexacos-11-enoyl]amino]dodeca-4,8-diene-1-sulfonic acid?

The canonical SMILES for (4E,8E)-3-hydroxy-2-[[(Z)-2-hydroxyhexacos-11-enoyl]amino]dodeca-4,8-diene-1-sulfonic acid is CCC/C=C/CC/C=C/C(O)C(CS(=O)(=O)O)NC(=O)C(O)CCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of (4E,8E)-3-hydroxy-2-[[(Z)-2-hydroxyhexacos-11-enoyl]amino]dodeca-4,8-diene-1-sulfonic acid?

The InChIKey is ZVIRPQNCFINDFX-PBKPKLLUSA-N. The full InChI is InChI=1S/C38H71NO6S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-37(41)38(42)39-35(34-46(43,44)45)36(40)32-30-28-26-10-8-6-4-2/h8,10,20-21,30,32,35-37,40-41H,3-7,9,11-19,22-29,31,33-34H2,1-2H3,(H,39,42)(H,43,44,45)/b10-8+,21-20-,32-30+.

What are the key properties of (4E,8E)-3-hydroxy-2-[[(Z)-2-hydroxyhexacos-11-enoyl]amino]dodeca-4,8-diene-1-sulfonic acid?

(4E,8E)-3-hydroxy-2-[[(Z)-2-hydroxyhexacos-11-enoyl]amino]dodeca-4,8-diene-1-sulfonic acid has a molecular weight of 670.05 g/mol, XLogP of 9.54, 33 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,8E)-3-hydroxy-2-[[(Z)-2-hydroxyhexacos-11-enoyl]amino]dodeca-4,8-diene-1-sulfonic acid is sourced from PubChem (CID 164508156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).