5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid

C37H53NO6S — CID 160803188

About 5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid

5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid (PubChem CID 160803188) has the molecular formula C37H53NO6S and a molecular weight of 639.90 g/mol. Its IUPAC name is 5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid
• PubChem CID: 160803188
• Molecular Formula: C37H53NO6S
• Molecular Weight: 639.90 g/mol
• Exact Mass: 639.36
• IUPAC Name: 5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCSC(CC)(CC)C(=O)CCCOC(=O)Nc1ccc(O)c(C(=O)O)c1
• InChI: InChI=1S/C37H53NO6S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-45-37(5-2,6-3)34(40)25-24-28-44-36(43)38-31-26-27-33(39)32(30-31)35(41)42/h7-8,10-11,13-14,16-17,19-20,26-27,30,39H,4-6,9,12,15,18,21-25,28-29H2,1-3H3,(H,38,43)(H,41,42)/b8-7-,11-10-,14-13-,17-16-,20-19-
• InChIKey: SDIVFZDUWBQMLX-NEUKSRIFSA-N
• XLogP: 10.20
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.90
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid (CID 160803188) is 5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCSC(CC)(CC)C(=O)CCCOC(=O)Nc1ccc(O)c(C(=O)O)c1.

What is the InChIKey of 5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid?

The InChIKey is SDIVFZDUWBQMLX-NEUKSRIFSA-N. The full InChI is InChI=1S/C37H53NO6S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-45-37(5-2,6-3)34(40)25-24-28-44-36(43)38-31-26-27-33(39)32(30-31)35(41)42/h7-8,10-11,13-14,16-17,19-20,26-27,30,39H,4-6,9,12,15,18,21-25,28-29H2,1-3H3,(H,38,43)(H,41,42)/b8-7-,11-10-,14-13-,17-16-,20-19-.

What are the key properties of 5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid?

5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid has a molecular weight of 639.90 g/mol, XLogP of 10.20, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 160803188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).