[(3R)-3-hydroxy-2,2-dimethyl-4-[3-(2-methylsulfanylethylamino)oxypropylamino]-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate

C33H54N2O5S — CID 144600573

About [(3R)-3-hydroxy-2,2-dimethyl-4-[3-(2-methylsulfanylethylamino)oxypropylamino]-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate

[(3R)-3-hydroxy-2,2-dimethyl-4-[3-(2-methylsulfanylethylamino)oxypropylamino]-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate (PubChem CID 144600573) has the molecular formula C33H54N2O5S and a molecular weight of 590.87 g/mol. Its IUPAC name is [(3R)-3-hydroxy-2,2-dimethyl-4-[3-(2-methylsulfanylethylamino)oxypropylamino]-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate.

Molecular Properties

• Compound Name: [(3R)-3-hydroxy-2,2-dimethyl-4-[3-(2-methylsulfanylethylamino)oxypropylamino]-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate
• PubChem CID: 144600573
• Molecular Formula: C33H54N2O5S
• Molecular Weight: 590.87 g/mol
• Exact Mass: 590.38
• IUPAC Name: [(3R)-3-hydroxy-2,2-dimethyl-4-[3-(2-methylsulfanylethylamino)oxypropylamino]-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCCONCCSC
• InChI: InChI=1S/C33H54N2O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(36)39-29-33(2,3)31(37)32(38)34-25-23-27-40-35-26-28-41-4/h6-7,9-10,12-13,15-16,18-19,21-22,31,35,37H,5,8,11,14,17,20,23-29H2,1-4H3,(H,34,38)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t31-/m0/s1
• InChIKey: JNKCZEOUNZNZOH-SHTDOVBQSA-N
• XLogP: 6.39
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.87
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-2,2-dimethyl-4-[3-(2-methylsulfanylethylamino)oxypropylamino]-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?

The IUPAC name of [(3R)-3-hydroxy-2,2-dimethyl-4-[3-(2-methylsulfanylethylamino)oxypropylamino]-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate (CID 144600573) is [(3R)-3-hydroxy-2,2-dimethyl-4-[3-(2-methylsulfanylethylamino)oxypropylamino]-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate.

What is the SMILES notation for [(3R)-3-hydroxy-2,2-dimethyl-4-[3-(2-methylsulfanylethylamino)oxypropylamino]-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?

The canonical SMILES for [(3R)-3-hydroxy-2,2-dimethyl-4-[3-(2-methylsulfanylethylamino)oxypropylamino]-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCCONCCSC.

What is the InChIKey of [(3R)-3-hydroxy-2,2-dimethyl-4-[3-(2-methylsulfanylethylamino)oxypropylamino]-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?

The InChIKey is JNKCZEOUNZNZOH-SHTDOVBQSA-N. The full InChI is InChI=1S/C33H54N2O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(36)39-29-33(2,3)31(37)32(38)34-25-23-27-40-35-26-28-41-4/h6-7,9-10,12-13,15-16,18-19,21-22,31,35,37H,5,8,11,14,17,20,23-29H2,1-4H3,(H,34,38)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t31-/m0/s1.

What are the key properties of [(3R)-3-hydroxy-2,2-dimethyl-4-[3-(2-methylsulfanylethylamino)oxypropylamino]-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate?

[(3R)-3-hydroxy-2,2-dimethyl-4-[3-(2-methylsulfanylethylamino)oxypropylamino]-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate has a molecular weight of 590.87 g/mol, XLogP of 6.39, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-hydroxy-2,2-dimethyl-4-[3-(2-methylsulfanylethylamino)oxypropylamino]-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate is sourced from PubChem (CID 144600573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).