[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] benzoate

C40H51NO19 — CID 10843242

About [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] benzoate

[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] benzoate (PubChem CID 10843242) has the molecular formula C40H51NO19 and a molecular weight of 849.84 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] benzoate
• PubChem CID: 10843242
• Molecular Formula: C40H51NO19
• Molecular Weight: 849.84 g/mol
• Exact Mass: 849.31
• IUPAC Name: [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] benzoate
• SMILES: COC(=O)CCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2OC(=O)c2ccccc2)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C40H51NO19/c1-19-27(45)29(47)30(48)39(55-19)59-33-24(18-43)57-40(34(31(33)49)58-37(52)20-11-5-3-6-12-20)60-32-23(17-42)56-38(54-16-10-4-7-15-25(44)53-2)26(28(32)46)41-35(50)21-13-8-9-14-22(21)36(41)51/h3,5-6,8-9,11-14,19,23-24,26-34,38-40,42-43,45-49H,4,7,10,15-18H2,1-2H3/t19-,23+,24+,26+,27+,28+,29+,30-,31-,32+,33-,34+,38+,39-,40-/m0/s1
• InChIKey: CLQGSGXINNVTQV-VLWGCTKZSA-N
• XLogP: -1.62
• TPSA: 286.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.84
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] benzoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] benzoate (CID 10843242) is [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] benzoate is COC(=O)CCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2OC(=O)c2ccccc2)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] benzoate?

The InChIKey is CLQGSGXINNVTQV-VLWGCTKZSA-N. The full InChI is InChI=1S/C40H51NO19/c1-19-27(45)29(47)30(48)39(55-19)59-33-24(18-43)57-40(34(31(33)49)58-37(52)20-11-5-3-6-12-20)60-32-23(17-42)56-38(54-16-10-4-7-15-25(44)53-2)26(28(32)46)41-35(50)21-13-8-9-14-22(21)36(41)51/h3,5-6,8-9,11-14,19,23-24,26-34,38-40,42-43,45-49H,4,7,10,15-18H2,1-2H3/t19-,23+,24+,26+,27+,28+,29+,30-,31-,32+,33-,34+,38+,39-,40-/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] benzoate?

[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] benzoate has a molecular weight of 849.84 g/mol, XLogP of -1.62, 16 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] benzoate is sourced from PubChem (CID 10843242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).