(2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide

C50H83NO4Si — CID 10876495

About (2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide

(2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide (PubChem CID 10876495) has the molecular formula C50H83NO4Si and a molecular weight of 790.30 g/mol. Its IUPAC name is (2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide
• PubChem CID: 10876495
• Molecular Formula: C50H83NO4Si
• Molecular Weight: 790.30 g/mol
• Exact Mass: 789.61
• IUPAC Name: (2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide
• SMILES: CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C50H83NO4Si/c1-6-8-10-12-14-16-18-20-22-23-25-27-35-41-47(52)46(51-49(54)48(53)42-36-28-26-24-21-19-17-15-13-11-9-7-2)43-55-56(50(3,4)5,44-37-31-29-32-38-44)45-39-33-30-34-40-45/h22-23,29-35,37-41,46-48,52-53H,6-21,24-28,36,42-43H2,1-5H3,(H,51,54)/b23-22+,41-35+/t46-,47+,48+/m0/s1
• InChIKey: LYSPAGLQKBXYCI-IIZDUWTHSA-N
• XLogP: 11.89
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 33
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.30
LogP ≤ 5	11.89
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 (2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide?

The IUPAC name of (2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide (CID 10876495) is (2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide.

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

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

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

The InChIKey is LYSPAGLQKBXYCI-IIZDUWTHSA-N. The full InChI is InChI=1S/C50H83NO4Si/c1-6-8-10-12-14-16-18-20-22-23-25-27-35-41-47(52)46(51-49(54)48(53)42-36-28-26-24-21-19-17-15-13-11-9-7-2)43-55-56(50(3,4)5,44-37-31-29-32-38-44)45-39-33-30-34-40-45/h22-23,29-35,37-41,46-48,52-53H,6-21,24-28,36,42-43H2,1-5H3,(H,51,54)/b23-22+,41-35+/t46-,47+,48+/m0/s1.

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

(2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide has a molecular weight of 790.30 g/mol, XLogP of 11.89, 33 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,3R,4E,8E)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide is sourced from PubChem (CID 10876495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).