1-hexadecan-2-yl-3-[(E,2R,3R)-1-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-6-methylheptadec-4-en-2-yl]urea

C51H88N2O3Si — CID 70329447

About 1-hexadecan-2-yl-3-[(E,2R,3R)-1-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-6-methylheptadec-4-en-2-yl]urea

1-hexadecan-2-yl-3-[(E,2R,3R)-1-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-6-methylheptadec-4-en-2-yl]urea (PubChem CID 70329447) has the molecular formula C51H88N2O3Si and a molecular weight of 805.36 g/mol. Its IUPAC name is 1-hexadecan-2-yl-3-[(E,2R,3R)-1-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-6-methylheptadec-4-en-2-yl]urea.

Molecular Properties

• Compound Name: 1-hexadecan-2-yl-3-[(E,2R,3R)-1-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-6-methylheptadec-4-en-2-yl]urea
• PubChem CID: 70329447
• Molecular Formula: C51H88N2O3Si
• Molecular Weight: 805.36 g/mol
• Exact Mass: 804.66
• IUPAC Name: 1-hexadecan-2-yl-3-[(E,2R,3R)-1-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-6-methylheptadec-4-en-2-yl]urea
• SMILES: CCCCCCCCCCCCCCC(C)NC(=O)N[C@@H](CO)[C@@H](/C=C/C(C)CCCCCCCCCCC)CC(C)(C)[Si](O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C51H88N2O3Si/c1-7-9-11-13-15-17-18-19-21-23-25-29-35-45(4)52-50(55)53-49(43-54)46(41-40-44(3)34-28-24-22-20-16-14-12-10-8-2)42-51(5,6)57(56,47-36-30-26-31-37-47)48-38-32-27-33-39-48/h26-27,30-33,36-41,44-46,49,54,56H,7-25,28-29,34-35,42-43H2,1-6H3,(H2,52,53,55)/b41-40+/t44?,45?,46-,49-/m0/s1
• InChIKey: ZBOYXPFDVMKBDS-UGKVBIRCSA-N
• XLogP: 12.78
• TPSA: 81.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 34
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.36
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

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 1-hexadecan-2-yl-3-[(E,2R,3R)-1-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-6-methylheptadec-4-en-2-yl]urea?

The IUPAC name of 1-hexadecan-2-yl-3-[(E,2R,3R)-1-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-6-methylheptadec-4-en-2-yl]urea (CID 70329447) is 1-hexadecan-2-yl-3-[(E,2R,3R)-1-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-6-methylheptadec-4-en-2-yl]urea.

What is the SMILES notation for 1-hexadecan-2-yl-3-[(E,2R,3R)-1-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-6-methylheptadec-4-en-2-yl]urea?

The canonical SMILES for 1-hexadecan-2-yl-3-[(E,2R,3R)-1-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-6-methylheptadec-4-en-2-yl]urea is CCCCCCCCCCCCCCC(C)NC(=O)N[C@@H](CO)[C@@H](/C=C/C(C)CCCCCCCCCCC)CC(C)(C)[Si](O)(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-hexadecan-2-yl-3-[(E,2R,3R)-1-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-6-methylheptadec-4-en-2-yl]urea?

The InChIKey is ZBOYXPFDVMKBDS-UGKVBIRCSA-N. The full InChI is InChI=1S/C51H88N2O3Si/c1-7-9-11-13-15-17-18-19-21-23-25-29-35-45(4)52-50(55)53-49(43-54)46(41-40-44(3)34-28-24-22-20-16-14-12-10-8-2)42-51(5,6)57(56,47-36-30-26-31-37-47)48-38-32-27-33-39-48/h26-27,30-33,36-41,44-46,49,54,56H,7-25,28-29,34-35,42-43H2,1-6H3,(H2,52,53,55)/b41-40+/t44?,45?,46-,49-/m0/s1.

What are the key properties of 1-hexadecan-2-yl-3-[(E,2R,3R)-1-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-6-methylheptadec-4-en-2-yl]urea?

1-hexadecan-2-yl-3-[(E,2R,3R)-1-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-6-methylheptadec-4-en-2-yl]urea has a molecular weight of 805.36 g/mol, XLogP of 12.78, 34 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hexadecan-2-yl-3-[(E,2R,3R)-1-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-6-methylheptadec-4-en-2-yl]urea is sourced from PubChem (CID 70329447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).