[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-chlorohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] acetate

C118H141ClN2O27Si — CID 71619661

About [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-chlorohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] acetate

[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-chlorohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] acetate (PubChem CID 71619661) has the molecular formula C118H141ClN2O27Si and a molecular weight of 2082.95 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-chlorohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-chlorohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] acetate
• PubChem CID: 71619661
• Molecular Formula: C118H141ClN2O27Si
• Molecular Weight: 2082.95 g/mol
• Exact Mass: 2080.92
• IUPAC Name: [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-chlorohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] acetate
• SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](OC(C)=O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H](O[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4OCc4ccccc4)[C@@H](NC(C)=O)[C@H](OCCCCCCCl)O[C@@H]3COCc3ccccc3)[C@@H]2OC(C)=O)O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]1OC(C)=O
• InChI: InChI=1S/C118H141ClN2O27Si/c1-78-100(130-69-87-49-27-15-28-50-87)107(132-71-89-53-31-17-32-54-89)110(134-73-91-57-35-19-36-58-91)115(137-78)145-102-96(76-128-68-86-47-25-14-26-48-86)143-114(99(121-81(4)123)105(102)140-83(6)125)148-109-104(139-82(5)124)97(77-136-149(118(8,9)10,93-61-39-21-40-62-93)94-63-41-22-42-64-94)144-117(112(109)141-84(7)126)146-103-95(75-127-67-85-45-23-13-24-46-85)142-113(129-66-44-12-11-43-65-119)98(120-80(3)122)106(103)147-116-111(135-74-92-59-37-20-38-60-92)108(133-72-90-55-33-18-34-56-90)101(79(2)138-116)131-70-88-51-29-16-30-52-88/h13-42,45-64,78-79,95-117H,11-12,43-44,65-77H2,1-10H3,(H,120,122)(H,121,123)/t78-,79-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104-,105+,106+,107+,108+,109-,110-,111-,112+,113+,114-,115-,116-,117-/m0/s1
• InChIKey: ZWTZDFSSAJOTPY-AJLNDREGSA-N
• XLogP: 16.33
• TPSA: 312.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 51
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2082.95
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-chlorohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-chlorohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] acetate (CID 71619661) is [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-chlorohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-chlorohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-chlorohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] acetate is CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](OC(C)=O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H](O[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4OCc4ccccc4)[C@@H](NC(C)=O)[C@H](OCCCCCCCl)O[C@@H]3COCc3ccccc3)[C@@H]2OC(C)=O)O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-chlorohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] acetate?

The InChIKey is ZWTZDFSSAJOTPY-AJLNDREGSA-N. The full InChI is InChI=1S/C118H141ClN2O27Si/c1-78-100(130-69-87-49-27-15-28-50-87)107(132-71-89-53-31-17-32-54-89)110(134-73-91-57-35-19-36-58-91)115(137-78)145-102-96(76-128-68-86-47-25-14-26-48-86)143-114(99(121-81(4)123)105(102)140-83(6)125)148-109-104(139-82(5)124)97(77-136-149(118(8,9)10,93-61-39-21-40-62-93)94-63-41-22-42-64-94)144-117(112(109)141-84(7)126)146-103-95(75-127-67-85-45-23-13-24-46-85)142-113(129-66-44-12-11-43-65-119)98(120-80(3)122)106(103)147-116-111(135-74-92-59-37-20-38-60-92)108(133-72-90-55-33-18-34-56-90)101(79(2)138-116)131-70-88-51-29-16-30-52-88/h13-42,45-64,78-79,95-117H,11-12,43-44,65-77H2,1-10H3,(H,120,122)(H,121,123)/t78-,79-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104-,105+,106+,107+,108+,109-,110-,111-,112+,113+,114-,115-,116-,117-/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-chlorohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] acetate?

[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-chlorohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] acetate has a molecular weight of 2082.95 g/mol, XLogP of 16.33, 51 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-chlorohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 71619661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).