(5S,6R,7E,9E,11Z,14Z,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

C23H35NO5S — CID 6439533

About (5S,6R,7E,9E,11Z,14Z,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

(5S,6R,7E,9E,11Z,14Z,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid (PubChem CID 6439533) has the molecular formula C23H35NO5S and a molecular weight of 437.60 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,14Z,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid.

Molecular Properties

• Compound Name: (5S,6R,7E,9E,11Z,14Z,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid
• PubChem CID: 6439533
• Molecular Formula: C23H35NO5S
• Molecular Weight: 437.60 g/mol
• Exact Mass: 437.22
• IUPAC Name: (5S,6R,7E,9E,11Z,14Z,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SCC(N)C(=O)O)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C23H35NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h3-4,6-7,9-13,16,19-21,25H,2,5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b4-3-,7-6-,10-9-,12-11+,16-13+/t19?,20-,21+/m0/s1
• InChIKey: FTIGTMSREJDHKN-WYKXAESBSA-N
• XLogP: 4.09
• TPSA: 120.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.60
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7E,9E,11Z,14Z,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid?

The IUPAC name of (5S,6R,7E,9E,11Z,14Z,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid (CID 6439533) is (5S,6R,7E,9E,11Z,14Z,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid.

What is the SMILES notation for (5S,6R,7E,9E,11Z,14Z,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid?

The canonical SMILES for (5S,6R,7E,9E,11Z,14Z,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid is CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H](SCC(N)C(=O)O)[C@@H](O)CCCC(=O)O.

What is the InChIKey of (5S,6R,7E,9E,11Z,14Z,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid?

The InChIKey is FTIGTMSREJDHKN-WYKXAESBSA-N. The full InChI is InChI=1S/C23H35NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h3-4,6-7,9-13,16,19-21,25H,2,5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b4-3-,7-6-,10-9-,12-11+,16-13+/t19?,20-,21+/m0/s1.

What are the key properties of (5S,6R,7E,9E,11Z,14Z,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid?

(5S,6R,7E,9E,11Z,14Z,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid has a molecular weight of 437.60 g/mol, XLogP of 4.09, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7E,9E,11Z,14Z,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid is sourced from PubChem (CID 6439533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).