(2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide

C51H85NO4Si — CID 12043092

About (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide

(2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide (PubChem CID 12043092) has the molecular formula C51H85NO4Si and a molecular weight of 804.33 g/mol. Its IUPAC name is (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide
• PubChem CID: 12043092
• Molecular Formula: C51H85NO4Si
• Molecular Weight: 804.33 g/mol
• Exact Mass: 803.62
• IUPAC Name: (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N[C@H](CO)[C@@H](O)/C=C/CC/C=C(\C)CCCCCCCCC
• InChI: InChI=1S/C51H85NO4Si/c1-7-9-11-13-15-16-17-18-19-21-23-34-42-49(56-57(51(4,5)6,45-37-29-25-30-38-45)46-39-31-26-32-40-46)50(55)52-47(43-53)48(54)41-33-24-28-36-44(3)35-27-22-20-14-12-10-8-2/h25-26,29-33,36-41,47-49,53-54H,7-24,27-28,34-35,42-43H2,1-6H3,(H,52,55)/b41-33+,44-36+/t47-,48+,49+/m1/s1
• InChIKey: ZLHARZXDLJVDFU-DPHJUEKKSA-N
• XLogP: 12.28
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 33
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.33
LogP ≤ 5	12.28
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide?

The IUPAC name of (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide (CID 12043092) is (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide.

What is the SMILES notation for (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide?

The canonical SMILES for (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide is CCCCCCCCCCCCCC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N[C@H](CO)[C@@H](O)/C=C/CC/C=C(\C)CCCCCCCCC.

What is the InChIKey of (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide?

The InChIKey is ZLHARZXDLJVDFU-DPHJUEKKSA-N. The full InChI is InChI=1S/C51H85NO4Si/c1-7-9-11-13-15-16-17-18-19-21-23-34-42-49(56-57(51(4,5)6,45-37-29-25-30-38-45)46-39-31-26-32-40-46)50(55)52-47(43-53)48(54)41-33-24-28-36-44(3)35-27-22-20-14-12-10-8-2/h25-26,29-33,36-41,47-49,53-54H,7-24,27-28,34-35,42-43H2,1-6H3,(H,52,55)/b41-33+,44-36+/t47-,48+,49+/m1/s1.

What are the key properties of (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide?

(2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide has a molecular weight of 804.33 g/mol, XLogP of 12.28, 33 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2R,3S,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]hexadecanamide is sourced from PubChem (CID 12043092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).