N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide

C50H87NO4SSi — CID 59866711

About N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide

N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide (PubChem CID 59866711) has the molecular formula C50H87NO4SSi and a molecular weight of 826.40 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide
• PubChem CID: 59866711
• Molecular Formula: C50H87NO4SSi
• Molecular Weight: 826.40 g/mol
• Exact Mass: 825.61
• IUPAC Name: N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO)NS(=O)(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H87NO4SSi/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-38-44-56(53,54)51-48(45-52)49(43-37-29-27-25-23-21-19-17-15-13-11-9-7-2)55-57(50(3,4)5,46-39-33-31-34-40-46)47-41-35-32-36-42-47/h31-37,39-43,48-49,51-52H,6-30,38,44-45H2,1-5H3/b43-37+/t48-,49+/m0/s1
• InChIKey: GXLQQFHSUXNHAI-HBEFOFRYSA-N
• XLogP: 12.95
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.40
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide?

The IUPAC name of N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide (CID 59866711) is N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide.

What is the SMILES notation for N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide?

The canonical SMILES for N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide is CCCCCCCCCCCCC/C=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO)NS(=O)(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide?

The InChIKey is GXLQQFHSUXNHAI-HBEFOFRYSA-N. The full InChI is InChI=1S/C50H87NO4SSi/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-38-44-56(53,54)51-48(45-52)49(43-37-29-27-25-23-21-19-17-15-13-11-9-7-2)55-57(50(3,4)5,46-39-33-31-34-40-46)47-41-35-32-36-42-47/h31-37,39-43,48-49,51-52H,6-30,38,44-45H2,1-5H3/b43-37+/t48-,49+/m0/s1.

What are the key properties of N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide?

N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide has a molecular weight of 826.40 g/mol, XLogP of 12.95, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecane-1-sulfonamide is sourced from PubChem (CID 59866711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).