[2-[(2S,3R)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] [(2R,4R,5S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methanesulfonate

C104H118FNO16SSi2 — CID 146032126

About [2-[(2S,3R)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] [(2R,4R,5S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methanesulfonate

[2-[(2S,3R)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] [(2R,4R,5S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methanesulfonate (PubChem CID 146032126) has the molecular formula C104H118FNO16SSi2 and a molecular weight of 1745.32 g/mol. Its IUPAC name is [2-[(2S,3R)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] [(2R,4R,5S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methanesulfonate.

Molecular Properties

• Compound Name: [2-[(2S,3R)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] [(2R,4R,5S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methanesulfonate
• PubChem CID: 146032126
• Molecular Formula: C104H118FNO16SSi2
• Molecular Weight: 1745.32 g/mol
• Exact Mass: 1743.77
• IUPAC Name: [2-[(2S,3R)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] [(2R,4R,5S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methanesulfonate
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc([C@@H]3[C@@H](CC[C@@H](O[Si](C)(C)C(C)(C)C)c4ccc(F)cc4)C(=O)N3c3ccccc3)c(OS(=O)(=O)C[C@@H]3OC(COCc4ccccc4)[C@H](O[C@@H]4OC(COCc5ccccc5)[C@H](OCc5ccccc5)[C@H](OCc5ccccc5)C4OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)c2)cc1
• InChI: InChI=1S/C104H118FNO16SSi2/c1-103(2,3)124(7,8)121-86-58-53-81(54-59-86)83-55-60-87(94-88(101(107)106(94)85-49-33-18-34-50-85)61-62-89(82-51-56-84(105)57-52-82)122-125(9,10)104(4,5)6)90(63-83)120-123(108,109)73-93-96(113-67-77-41-25-14-26-42-77)98(114-68-78-43-27-15-28-44-78)97(92(117-93)72-111-65-75-37-21-12-22-38-75)119-102-100(116-70-80-47-31-17-32-48-80)99(115-69-79-45-29-16-30-46-79)95(112-66-76-39-23-13-24-40-76)91(118-102)71-110-64-74-35-19-11-20-36-74/h11-60,63,88-89,91-100,102H,61-62,64-73H2,1-10H3/t88-,89-,91?,92?,93+,94-,95+,96?,97+,98-,99+,100?,102+/m1/s1
• InChIKey: HHYYNCYSHIKKOE-OJOGACBDSA-N
• XLogP: 22.07
• TPSA: 174.44 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1745.32
LogP ≤ 5	22.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,3R)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] [(2R,4R,5S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methanesulfonate?

The IUPAC name of [2-[(2S,3R)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] [(2R,4R,5S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methanesulfonate (CID 146032126) is [2-[(2S,3R)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] [(2R,4R,5S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methanesulfonate.

What is the SMILES notation for [2-[(2S,3R)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] [(2R,4R,5S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methanesulfonate?

The canonical SMILES for [2-[(2S,3R)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] [(2R,4R,5S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methanesulfonate is CC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc([C@@H]3[C@@H](CC[C@@H](O[Si](C)(C)C(C)(C)C)c4ccc(F)cc4)C(=O)N3c3ccccc3)c(OS(=O)(=O)C[C@@H]3OC(COCc4ccccc4)[C@H](O[C@@H]4OC(COCc5ccccc5)[C@H](OCc5ccccc5)[C@H](OCc5ccccc5)C4OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)c2)cc1.

What is the InChIKey of [2-[(2S,3R)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] [(2R,4R,5S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methanesulfonate?

The InChIKey is HHYYNCYSHIKKOE-OJOGACBDSA-N. The full InChI is InChI=1S/C104H118FNO16SSi2/c1-103(2,3)124(7,8)121-86-58-53-81(54-59-86)83-55-60-87(94-88(101(107)106(94)85-49-33-18-34-50-85)61-62-89(82-51-56-84(105)57-52-82)122-125(9,10)104(4,5)6)90(63-83)120-123(108,109)73-93-96(113-67-77-41-25-14-26-42-77)98(114-68-78-43-27-15-28-44-78)97(92(117-93)72-111-65-75-37-21-12-22-38-75)119-102-100(116-70-80-47-31-17-32-48-80)99(115-69-79-45-29-16-30-46-79)95(112-66-76-39-23-13-24-40-76)91(118-102)71-110-64-74-35-19-11-20-36-74/h11-60,63,88-89,91-100,102H,61-62,64-73H2,1-10H3/t88-,89-,91?,92?,93+,94-,95+,96?,97+,98-,99+,100?,102+/m1/s1.

What are the key properties of [2-[(2S,3R)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] [(2R,4R,5S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methanesulfonate?

[2-[(2S,3R)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] [(2R,4R,5S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methanesulfonate has a molecular weight of 1745.32 g/mol, XLogP of 22.07, 40 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S,3R)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] [(2R,4R,5S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methanesulfonate is sourced from PubChem (CID 146032126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).