[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-[(2R,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-pentatriacontan-18-yloxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate

C105H142O13Si — CID 44604637

About [(2R,3R,4S,5S,6R)-3-benzoyloxy-5-[(2R,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-pentatriacontan-18-yloxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate

[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-[(2R,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-pentatriacontan-18-yloxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate (PubChem CID 44604637) has the molecular formula C105H142O13Si and a molecular weight of 1640.36 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3-benzoyloxy-5-[(2R,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-pentatriacontan-18-yloxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3-benzoyloxy-5-[(2R,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-pentatriacontan-18-yloxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
• PubChem CID: 44604637
• Molecular Formula: C105H142O13Si
• Molecular Weight: 1640.36 g/mol
• Exact Mass: 1639.02
• IUPAC Name: [(2R,3R,4S,5S,6R)-3-benzoyloxy-5-[(2R,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-pentatriacontan-18-yloxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
• SMILES: CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)O[C@@H]1O[C@H](COCc2ccccc2)[C@H](O[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C105H142O13Si/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-54-72-90(73-55-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)113-104-100(117-102(107)89-70-52-39-53-71-89)98(116-101(106)88-68-50-38-51-69-88)96(93(114-104)82-108-78-84-60-42-34-43-61-84)118-103-99(111-81-87-66-48-37-49-67-87)97(110-80-86-64-46-36-47-65-86)95(109-79-85-62-44-35-45-63-85)94(115-103)83-112-119(105(3,4)5,91-74-56-40-57-75-91)92-76-58-41-59-77-92/h34-53,56-71,74-77,90,93-100,103-104H,6-33,54-55,72-73,78-83H2,1-5H3/t93-,94-,95-,96+,97+,98+,99-,100-,103-,104-/m1/s1
• InChIKey: XYEZPQGHDCIDQF-TVYUNLBZSA-N
• XLogP: 24.73
• TPSA: 135.67 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 58
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1640.36
LogP ≤ 5	24.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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,3R,4S,5S,6R)-3-benzoyloxy-5-[(2R,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-pentatriacontan-18-yloxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5S,6R)-3-benzoyloxy-5-[(2R,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-pentatriacontan-18-yloxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate (CID 44604637) is [(2R,3R,4S,5S,6R)-3-benzoyloxy-5-[(2R,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-pentatriacontan-18-yloxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-3-benzoyloxy-5-[(2R,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-pentatriacontan-18-yloxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-3-benzoyloxy-5-[(2R,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-pentatriacontan-18-yloxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate is CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)O[C@@H]1O[C@H](COCc2ccccc2)[C@H](O[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5S,6R)-3-benzoyloxy-5-[(2R,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-pentatriacontan-18-yloxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?

The InChIKey is XYEZPQGHDCIDQF-TVYUNLBZSA-N. The full InChI is InChI=1S/C105H142O13Si/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-54-72-90(73-55-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)113-104-100(117-102(107)89-70-52-39-53-71-89)98(116-101(106)88-68-50-38-51-69-88)96(93(114-104)82-108-78-84-60-42-34-43-61-84)118-103-99(111-81-87-66-48-37-49-67-87)97(110-80-86-64-46-36-47-65-86)95(109-79-85-62-44-35-45-63-85)94(115-103)83-112-119(105(3,4)5,91-74-56-40-57-75-91)92-76-58-41-59-77-92/h34-53,56-71,74-77,90,93-100,103-104H,6-33,54-55,72-73,78-83H2,1-5H3/t93-,94-,95-,96+,97+,98+,99-,100-,103-,104-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-3-benzoyloxy-5-[(2R,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-pentatriacontan-18-yloxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?

[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-[(2R,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-pentatriacontan-18-yloxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate has a molecular weight of 1640.36 g/mol, XLogP of 24.73, 58 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3-benzoyloxy-5-[(2R,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-pentatriacontan-18-yloxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate is sourced from PubChem (CID 44604637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).