[30-[[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]amino]-30-oxotriacontyl] acetate

C72H129NO5Si2 — CID 71619943

About [30-[[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]amino]-30-oxotriacontyl] acetate

[30-[[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]amino]-30-oxotriacontyl] acetate (PubChem CID 71619943) has the molecular formula C72H129NO5Si2 and a molecular weight of 1145.00 g/mol. Its IUPAC name is [30-[[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]amino]-30-oxotriacontyl] acetate.

Molecular Properties

• Compound Name: [30-[[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]amino]-30-oxotriacontyl] acetate
• PubChem CID: 71619943
• Molecular Formula: C72H129NO5Si2
• Molecular Weight: 1145.00 g/mol
• Exact Mass: 1143.94
• IUPAC Name: [30-[[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]amino]-30-oxotriacontyl] acetate
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(C)=O
• InChI: InChI=1S/C72H129NO5Si2/c1-11-12-13-14-15-16-17-33-36-39-42-45-54-61-69(78-79(9,10)71(3,4)5)68(64-77-80(72(6,7)8,66-57-50-48-51-58-66)67-59-52-49-53-60-67)73-70(75)62-55-46-43-40-37-34-31-29-27-25-23-21-19-18-20-22-24-26-28-30-32-35-38-41-44-47-56-63-76-65(2)74/h48-54,57-61,68-69H,11-47,55-56,62-64H2,1-10H3,(H,73,75)/b61-54+/t68-,69+/m0/s1
• InChIKey: XMYSGHBNPFHCJJ-AVBHHBAVSA-N
• XLogP: 21.18
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 52
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.00
LogP ≤ 5	21.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [30-[[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]amino]-30-oxotriacontyl] acetate?

The IUPAC name of [30-[[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]amino]-30-oxotriacontyl] acetate (CID 71619943) is [30-[[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]amino]-30-oxotriacontyl] acetate.

What is the SMILES notation for [30-[[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]amino]-30-oxotriacontyl] acetate?

The canonical SMILES for [30-[[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]amino]-30-oxotriacontyl] acetate is CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(C)=O.

What is the InChIKey of [30-[[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]amino]-30-oxotriacontyl] acetate?

The InChIKey is XMYSGHBNPFHCJJ-AVBHHBAVSA-N. The full InChI is InChI=1S/C72H129NO5Si2/c1-11-12-13-14-15-16-17-33-36-39-42-45-54-61-69(78-79(9,10)71(3,4)5)68(64-77-80(72(6,7)8,66-57-50-48-51-58-66)67-59-52-49-53-60-67)73-70(75)62-55-46-43-40-37-34-31-29-27-25-23-21-19-18-20-22-24-26-28-30-32-35-38-41-44-47-56-63-76-65(2)74/h48-54,57-61,68-69H,11-47,55-56,62-64H2,1-10H3,(H,73,75)/b61-54+/t68-,69+/m0/s1.

What are the key properties of [30-[[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]amino]-30-oxotriacontyl] acetate?

[30-[[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]amino]-30-oxotriacontyl] acetate has a molecular weight of 1145.00 g/mol, XLogP of 21.18, 52 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [30-[[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-yl]amino]-30-oxotriacontyl] acetate is sourced from PubChem (CID 71619943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).