[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]oxan-4-yl] benzoate

C49H43NO10 — CID 68986245

About [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]oxan-4-yl] benzoate

[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]oxan-4-yl] benzoate (PubChem CID 68986245) has the molecular formula C49H43NO10 and a molecular weight of 805.88 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]oxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]oxan-4-yl] benzoate
• PubChem CID: 68986245
• Molecular Formula: C49H43NO10
• Molecular Weight: 805.88 g/mol
• Exact Mass: 805.29
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]oxan-4-yl] benzoate
• SMILES: CCc1ccc(Cc2cccnc2O[C@@H]2O[C@H]([C@@H](C)OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C49H43NO10/c1-3-33-26-28-34(29-27-33)31-39-25-16-30-50-44(39)60-49-43(58-48(54)38-23-14-7-15-24-38)42(57-47(53)37-21-12-6-13-22-37)41(56-46(52)36-19-10-5-11-20-36)40(59-49)32(2)55-45(51)35-17-8-4-9-18-35/h4-30,32,40-43,49H,3,31H2,1-2H3/t32-,40-,41-,42+,43-,49+/m1/s1
• InChIKey: AUDWFLKONPEOOG-METBEJSCSA-N
• XLogP: 8.26
• TPSA: 136.55 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.88
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]oxan-4-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]oxan-4-yl] benzoate (CID 68986245) is [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]oxan-4-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]oxan-4-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]oxan-4-yl] benzoate is CCc1ccc(Cc2cccnc2O[C@@H]2O[C@H]([C@@H](C)OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]oxan-4-yl] benzoate?

The InChIKey is AUDWFLKONPEOOG-METBEJSCSA-N. The full InChI is InChI=1S/C49H43NO10/c1-3-33-26-28-34(29-27-33)31-39-25-16-30-50-44(39)60-49-43(58-48(54)38-23-14-7-15-24-38)42(57-47(53)37-21-12-6-13-22-37)41(56-46(52)36-19-10-5-11-20-36)40(59-49)32(2)55-45(51)35-17-8-4-9-18-35/h4-30,32,40-43,49H,3,31H2,1-2H3/t32-,40-,41-,42+,43-,49+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]oxan-4-yl] benzoate?

[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]oxan-4-yl] benzoate has a molecular weight of 805.88 g/mol, XLogP of 8.26, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxyethyl]-6-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]oxan-4-yl] benzoate is sourced from PubChem (CID 68986245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).