2,2,2-trichloro-N-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide

C50H49Cl3N2O11 — CID 11263147

About 2,2,2-trichloro-N-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide

2,2,2-trichloro-N-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide (PubChem CID 11263147) has the molecular formula C50H49Cl3N2O11 and a molecular weight of 960.30 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
• PubChem CID: 11263147
• Molecular Formula: C50H49Cl3N2O11
• Molecular Weight: 960.30 g/mol
• Exact Mass: 958.24
• IUPAC Name: 2,2,2-trichloro-N-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H](NC(=O)C(Cl)(Cl)Cl)O[C@@H]2COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C50H49Cl3N2O11/c1-31-41(61-27-33-18-8-3-9-19-33)43(62-28-34-20-10-4-11-21-34)44(63-29-35-22-12-5-13-23-35)48(64-31)66-42-38(30-60-26-32-16-6-2-7-17-32)65-45(54-49(59)50(51,52)53)39(40(42)56)55-46(57)36-24-14-15-25-37(36)47(55)58/h2-25,31,38-45,48,56H,26-30H2,1H3,(H,54,59)/t31-,38+,39+,40+,41+,42+,43+,44-,45+,48-/m0/s1
• InChIKey: YNEGNXOADMIJAL-XDFPNSSISA-N
• XLogP: 7.33
• TPSA: 151.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.30
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide (CID 11263147) is 2,2,2-trichloro-N-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide.

What is the SMILES notation for 2,2,2-trichloro-N-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide?

The canonical SMILES for 2,2,2-trichloro-N-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide is C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H](NC(=O)C(Cl)(Cl)Cl)O[C@@H]2COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of 2,2,2-trichloro-N-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide?

The InChIKey is YNEGNXOADMIJAL-XDFPNSSISA-N. The full InChI is InChI=1S/C50H49Cl3N2O11/c1-31-41(61-27-33-18-8-3-9-19-33)43(62-28-34-20-10-4-11-21-34)44(63-29-35-22-12-5-13-23-35)48(64-31)66-42-38(30-60-26-32-16-6-2-7-17-32)65-45(54-49(59)50(51,52)53)39(40(42)56)55-46(57)36-24-14-15-25-37(36)47(55)58/h2-25,31,38-45,48,56H,26-30H2,1H3,(H,54,59)/t31-,38+,39+,40+,41+,42+,43+,44-,45+,48-/m0/s1.

What are the key properties of 2,2,2-trichloro-N-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide?

2,2,2-trichloro-N-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide has a molecular weight of 960.30 g/mol, XLogP of 7.33, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide is sourced from PubChem (CID 11263147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).