[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

C58H49NO18 — CID 88950657

About [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 88950657) has the molecular formula C58H49NO18 and a molecular weight of 1048.02 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• PubChem CID: 88950657
• Molecular Formula: C58H49NO18
• Molecular Weight: 1048.02 g/mol
• Exact Mass: 1047.29
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• SMILES: CO[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C58H49NO18/c1-34(60)69-32-42-45(47(74-54(65)37-24-12-5-13-25-37)44(57(68-2)71-42)59-50(61)40-30-18-19-31-41(40)51(59)62)77-58-49(76-56(67)39-28-16-7-17-29-39)48(75-55(66)38-26-14-6-15-27-38)46(73-53(64)36-22-10-4-11-23-36)43(72-58)33-70-52(63)35-20-8-3-9-21-35/h3-31,42-49,57-58H,32-33H2,1-2H3/t42-,43-,44+,45-,46+,47-,48+,49-,57+,58+/m1/s1
• InChIKey: ATHILNVXJYOGLN-XNHICNMASA-N
• XLogP: 6.46
• TPSA: 232.10 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.02
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 88950657) is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is CO[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The InChIKey is ATHILNVXJYOGLN-XNHICNMASA-N. The full InChI is InChI=1S/C58H49NO18/c1-34(60)69-32-42-45(47(74-54(65)37-24-12-5-13-25-37)44(57(68-2)71-42)59-50(61)40-30-18-19-31-41(40)51(59)62)77-58-49(76-56(67)39-28-16-7-17-29-39)48(75-55(66)38-26-14-6-15-27-38)46(73-53(64)36-22-10-4-11-23-36)43(72-58)33-70-52(63)35-20-8-3-9-21-35/h3-31,42-49,57-58H,32-33H2,1-2H3/t42-,43-,44+,45-,46+,47-,48+,49-,57+,58+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 1048.02 g/mol, XLogP of 6.46, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 88950657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).