4-[(4S,5R,6Z,8E,10E,13E)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid

C27H36O5S — CID 125183360

About 4-[(4S,5R,6Z,8E,10E,13E)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid

4-[(4S,5R,6Z,8E,10E,13E)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid (PubChem CID 125183360) has the molecular formula C27H36O5S and a molecular weight of 472.65 g/mol. Its IUPAC name is 4-[(4S,5R,6Z,8E,10E,13E)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid.

Molecular Properties

• Compound Name: 4-[(4S,5R,6Z,8E,10E,13E)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid
• PubChem CID: 125183360
• Molecular Formula: C27H36O5S
• Molecular Weight: 472.65 g/mol
• Exact Mass: 472.23
• IUPAC Name: 4-[(4S,5R,6Z,8E,10E,13E)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid
• SMILES: CCCCC/C=C/C/C=C/C=C/C=C\[C@@H](Sc1ccc(C(=O)O)cc1)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C27H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(28)15-14-17-26(29)30)33-23-20-18-22(19-21-23)27(31)32/h6-7,9-13,16,18-21,24-25,28H,2-5,8,14-15,17H2,1H3,(H,29,30)(H,31,32)/b7-6+,10-9+,12-11+,16-13-/t24-,25+/m0/s1
• InChIKey: PKJINWOACFYDQN-XRNNAMLLSA-N
• XLogP: 6.66
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.65
LogP ≤ 5	6.66
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5R,6Z,8E,10E,13E)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid?

The IUPAC name of 4-[(4S,5R,6Z,8E,10E,13E)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid (CID 125183360) is 4-[(4S,5R,6Z,8E,10E,13E)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid.

What is the SMILES notation for 4-[(4S,5R,6Z,8E,10E,13E)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid?

The canonical SMILES for 4-[(4S,5R,6Z,8E,10E,13E)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid is CCCCC/C=C/C/C=C/C=C/C=C\[C@@H](Sc1ccc(C(=O)O)cc1)[C@@H](O)CCCC(=O)O.

What is the InChIKey of 4-[(4S,5R,6Z,8E,10E,13E)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid?

The InChIKey is PKJINWOACFYDQN-XRNNAMLLSA-N. The full InChI is InChI=1S/C27H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(28)15-14-17-26(29)30)33-23-20-18-22(19-21-23)27(31)32/h6-7,9-13,16,18-21,24-25,28H,2-5,8,14-15,17H2,1H3,(H,29,30)(H,31,32)/b7-6+,10-9+,12-11+,16-13-/t24-,25+/m0/s1.

What are the key properties of 4-[(4S,5R,6Z,8E,10E,13E)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid?

4-[(4S,5R,6Z,8E,10E,13E)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid has a molecular weight of 472.65 g/mol, XLogP of 6.66, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,5R,6Z,8E,10E,13E)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid is sourced from PubChem (CID 125183360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).