2-[(2R,3R,4R,5S,6R)-5-[[(1S,2R,6R,7S,9R)-5-benzyl-4-oxo-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

C56H52N2O13 — CID 102320935

About 2-[(2R,3R,4R,5S,6R)-5-[[(1S,2R,6R,7S,9R)-5-benzyl-4-oxo-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

2-[(2R,3R,4R,5S,6R)-5-[[(1S,2R,6R,7S,9R)-5-benzyl-4-oxo-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 102320935) has the molecular formula C56H52N2O13 and a molecular weight of 961.03 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S,6R)-5-[[(1S,2R,6R,7S,9R)-5-benzyl-4-oxo-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2R,3R,4R,5S,6R)-5-[[(1S,2R,6R,7S,9R)-5-benzyl-4-oxo-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
• PubChem CID: 102320935
• Molecular Formula: C56H52N2O13
• Molecular Weight: 961.03 g/mol
• Exact Mass: 960.35
• IUPAC Name: 2-[(2R,3R,4R,5S,6R)-5-[[(1S,2R,6R,7S,9R)-5-benzyl-4-oxo-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
• SMILES: COc1ccc(O[C@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@@H]4OC(=O)N(Cc5ccccc5)[C@@H]34)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C56H52N2O13/c1-62-39-26-28-40(29-27-39)66-55-46(58-51(59)41-24-14-15-25-42(41)52(58)60)49(64-32-37-20-10-4-11-21-37)47(43(67-55)33-63-31-36-18-8-3-9-19-36)70-54-45-50(71-56(61)57(45)30-35-16-6-2-7-17-35)48-44(68-54)34-65-53(69-48)38-22-12-5-13-23-38/h2-29,43-50,53-55H,30-34H2,1H3/t43-,44-,45-,46-,47-,48-,49-,50-,53?,54+,55+/m1/s1
• InChIKey: JQJSQMSMZBBLRM-BSBSMEHBSA-N
• XLogP: 7.88
• TPSA: 149.99 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.03
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S,6R)-5-[[(1S,2R,6R,7S,9R)-5-benzyl-4-oxo-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(2R,3R,4R,5S,6R)-5-[[(1S,2R,6R,7S,9R)-5-benzyl-4-oxo-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (CID 102320935) is 2-[(2R,3R,4R,5S,6R)-5-[[(1S,2R,6R,7S,9R)-5-benzyl-4-oxo-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(2R,3R,4R,5S,6R)-5-[[(1S,2R,6R,7S,9R)-5-benzyl-4-oxo-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(2R,3R,4R,5S,6R)-5-[[(1S,2R,6R,7S,9R)-5-benzyl-4-oxo-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is COc1ccc(O[C@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@@H]4OC(=O)N(Cc5ccccc5)[C@@H]34)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of 2-[(2R,3R,4R,5S,6R)-5-[[(1S,2R,6R,7S,9R)-5-benzyl-4-oxo-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

The InChIKey is JQJSQMSMZBBLRM-BSBSMEHBSA-N. The full InChI is InChI=1S/C56H52N2O13/c1-62-39-26-28-40(29-27-39)66-55-46(58-51(59)41-24-14-15-25-42(41)52(58)60)49(64-32-37-20-10-4-11-21-37)47(43(67-55)33-63-31-36-18-8-3-9-19-36)70-54-45-50(71-56(61)57(45)30-35-16-6-2-7-17-35)48-44(68-54)34-65-53(69-48)38-22-12-5-13-23-38/h2-29,43-50,53-55H,30-34H2,1H3/t43-,44-,45-,46-,47-,48-,49-,50-,53?,54+,55+/m1/s1.

What are the key properties of 2-[(2R,3R,4R,5S,6R)-5-[[(1S,2R,6R,7S,9R)-5-benzyl-4-oxo-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

2-[(2R,3R,4R,5S,6R)-5-[[(1S,2R,6R,7S,9R)-5-benzyl-4-oxo-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 961.03 g/mol, XLogP of 7.88, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4R,5S,6R)-5-[[(1S,2R,6R,7S,9R)-5-benzyl-4-oxo-12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-2-(4-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 102320935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).