[(2R,3S,4R,5R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate

C53H79NO9Si — CID 173303627

About [(2R,3S,4R,5R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate

[(2R,3S,4R,5R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate (PubChem CID 173303627) has the molecular formula C53H79NO9Si and a molecular weight of 902.30 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate
• PubChem CID: 173303627
• Molecular Formula: C53H79NO9Si
• Molecular Weight: 902.30 g/mol
• Exact Mass: 901.55
• IUPAC Name: [(2R,3S,4R,5R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate
• SMILES: CCCCCCCCCCCC(CC(=O)N[C@H]1C(OCc2ccccc2)O[C@H](COC(C)(C)C)[C@@H](O[SiH](C)C)[C@@H]1OC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1
• InChI: InChI=1S/C53H79NO9Si/c1-7-8-9-10-11-12-13-14-24-35-44(60-47(56)36-25-33-41-27-18-15-19-28-41)38-46(55)54-49-51(62-48(57)37-26-34-42-29-20-16-21-30-42)50(63-64(5)6)45(40-59-53(2,3)4)61-52(49)58-39-43-31-22-17-23-32-43/h15-23,27-32,44-45,49-52,64H,7-14,24-26,33-40H2,1-6H3,(H,54,55)/t44?,45-,49-,50-,51-,52?/m1/s1
• InChIKey: BNJGDYXLXDXXDL-TUDRMIRVSA-N
• XLogP: 10.78
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.30
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate?

The IUPAC name of [(2R,3S,4R,5R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate (CID 173303627) is [(2R,3S,4R,5R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate?

The canonical SMILES for [(2R,3S,4R,5R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate is CCCCCCCCCCCC(CC(=O)N[C@H]1C(OCc2ccccc2)O[C@H](COC(C)(C)C)[C@@H](O[SiH](C)C)[C@@H]1OC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1.

What is the InChIKey of [(2R,3S,4R,5R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate?

The InChIKey is BNJGDYXLXDXXDL-TUDRMIRVSA-N. The full InChI is InChI=1S/C53H79NO9Si/c1-7-8-9-10-11-12-13-14-24-35-44(60-47(56)36-25-33-41-27-18-15-19-28-41)38-46(55)54-49-51(62-48(57)37-26-34-42-29-20-16-21-30-42)50(63-64(5)6)45(40-59-53(2,3)4)61-52(49)58-39-43-31-22-17-23-32-43/h15-23,27-32,44-45,49-52,64H,7-14,24-26,33-40H2,1-6H3,(H,54,55)/t44?,45-,49-,50-,51-,52?/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate?

[(2R,3S,4R,5R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate has a molecular weight of 902.30 g/mol, XLogP of 10.78, 30 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-3-dimethylsilyloxy-2-[(2-methylpropan-2-yl)oxymethyl]-5-[3-(4-phenylbutanoyloxy)tetradecanoylamino]-6-phenylmethoxyoxan-4-yl] 4-phenylbutanoate is sourced from PubChem (CID 173303627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).