[(4R,5R)-4-benzoyloxy-6-[(3R,5S,6R)-4-benzoyloxy-6-[(4R,5R)-4-benzoyloxy-6-[(3R,5S,6S)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyl-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate

C101H84N4O29 — CID 58771475

About [(4R,5R)-4-benzoyloxy-6-[(3R,5S,6R)-4-benzoyloxy-6-[(4R,5R)-4-benzoyloxy-6-[(3R,5S,6S)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyl-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate

[(4R,5R)-4-benzoyloxy-6-[(3R,5S,6R)-4-benzoyloxy-6-[(4R,5R)-4-benzoyloxy-6-[(3R,5S,6S)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyl-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 58771475) has the molecular formula C101H84N4O29 and a molecular weight of 1817.78 g/mol. Its IUPAC name is [(4R,5R)-4-benzoyloxy-6-[(3R,5S,6R)-4-benzoyloxy-6-[(4R,5R)-4-benzoyloxy-6-[(3R,5S,6S)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyl-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(4R,5R)-4-benzoyloxy-6-[(3R,5S,6R)-4-benzoyloxy-6-[(4R,5R)-4-benzoyloxy-6-[(3R,5S,6S)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyl-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate
• PubChem CID: 58771475
• Molecular Formula: C101H84N4O29
• Molecular Weight: 1817.78 g/mol
• Exact Mass: 1816.52
• IUPAC Name: [(4R,5R)-4-benzoyloxy-6-[(3R,5S,6R)-4-benzoyloxy-6-[(4R,5R)-4-benzoyloxy-6-[(3R,5S,6S)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyl-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate
• SMILES: CCC1O[C@H](OC)[C@@H](N2C(=O)c3ccccc3C2=O)C(OC(=O)c2ccccc2)[C@@H]1OC1OC(COC(=O)c2ccccc2)C(O[C@H]2OC(CC)[C@@H](OC3OC(COC(=O)c4ccccc4)C(O)[C@H](OC(=O)c4ccccc4)[C@H]3N3C(=O)c4ccccc4C3=O)C(OC(=O)c3ccccc3)[C@@H]2N2C(=O)c3ccccc3C2=O)C(OC(=O)c2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C101H84N4O29/c1-4-68-77(81(129-95(118)57-38-18-9-19-39-57)73(98(121-3)124-68)103-86(109)62-46-26-27-47-63(62)87(103)110)133-101-75(105-90(113)66-50-30-31-51-67(66)91(105)114)83(131-97(120)59-42-22-11-23-43-59)79(71(127-101)53-123-93(116)55-34-14-7-15-35-55)134-100-74(104-88(111)64-48-28-29-49-65(64)89(104)112)82(130-96(119)58-40-20-10-21-41-58)78(69(5-2)125-100)132-99-72(102-84(107)60-44-24-25-45-61(60)85(102)108)80(128-94(117)56-36-16-8-17-37-56)76(106)70(126-99)52-122-92(115)54-32-12-6-13-33-54/h6-51,68-83,98-101,106H,4-5,52-53H2,1-3H3/t68?,69?,70?,71?,72-,73+,74+,75-,76?,77-,78-,79?,80-,81?,82?,83?,98+,99?,100-,101?/m1/s1
• InChIKey: IZOKJTWMCHECJE-LBGIHZDWSA-N
• XLogP: 10.14
• TPSA: 401.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1817.78
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

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 [(4R,5R)-4-benzoyloxy-6-[(3R,5S,6R)-4-benzoyloxy-6-[(4R,5R)-4-benzoyloxy-6-[(3R,5S,6S)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyl-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(4R,5R)-4-benzoyloxy-6-[(3R,5S,6R)-4-benzoyloxy-6-[(4R,5R)-4-benzoyloxy-6-[(3R,5S,6S)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyl-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate (CID 58771475) is [(4R,5R)-4-benzoyloxy-6-[(3R,5S,6R)-4-benzoyloxy-6-[(4R,5R)-4-benzoyloxy-6-[(3R,5S,6S)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyl-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(4R,5R)-4-benzoyloxy-6-[(3R,5S,6R)-4-benzoyloxy-6-[(4R,5R)-4-benzoyloxy-6-[(3R,5S,6S)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyl-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate is CCC1O[C@H](OC)[C@@H](N2C(=O)c3ccccc3C2=O)C(OC(=O)c2ccccc2)[C@@H]1OC1OC(COC(=O)c2ccccc2)C(O[C@H]2OC(CC)[C@@H](OC3OC(COC(=O)c4ccccc4)C(O)[C@H](OC(=O)c4ccccc4)[C@H]3N3C(=O)c4ccccc4C3=O)C(OC(=O)c3ccccc3)[C@@H]2N2C(=O)c3ccccc3C2=O)C(OC(=O)c2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(4R,5R)-4-benzoyloxy-6-[(3R,5S,6R)-4-benzoyloxy-6-[(4R,5R)-4-benzoyloxy-6-[(3R,5S,6S)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyl-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate?

The InChIKey is IZOKJTWMCHECJE-LBGIHZDWSA-N. The full InChI is InChI=1S/C101H84N4O29/c1-4-68-77(81(129-95(118)57-38-18-9-19-39-57)73(98(121-3)124-68)103-86(109)62-46-26-27-47-63(62)87(103)110)133-101-75(105-90(113)66-50-30-31-51-67(66)91(105)114)83(131-97(120)59-42-22-11-23-43-59)79(71(127-101)53-123-93(116)55-34-14-7-15-35-55)134-100-74(104-88(111)64-48-28-29-49-65(64)89(104)112)82(130-96(119)58-40-20-10-21-41-58)78(69(5-2)125-100)132-99-72(102-84(107)60-44-24-25-45-61(60)85(102)108)80(128-94(117)56-36-16-8-17-37-56)76(106)70(126-99)52-122-92(115)54-32-12-6-13-33-54/h6-51,68-83,98-101,106H,4-5,52-53H2,1-3H3/t68?,69?,70?,71?,72-,73+,74+,75-,76?,77-,78-,79?,80-,81?,82?,83?,98+,99?,100-,101?/m1/s1.

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

[(4R,5R)-4-benzoyloxy-6-[(3R,5S,6R)-4-benzoyloxy-6-[(4R,5R)-4-benzoyloxy-6-[(3R,5S,6S)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyl-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate has a molecular weight of 1817.78 g/mol, XLogP of 10.14, 27 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-4-benzoyloxy-6-[(3R,5S,6R)-4-benzoyloxy-6-[(4R,5R)-4-benzoyloxy-6-[(3R,5S,6S)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyl-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 58771475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).