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

C113H88N4O33 — CID 89201901

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

[(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-6-[(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 89201901) has the molecular formula C113H88N4O33 and a molecular weight of 2029.94 g/mol. Its IUPAC name is [(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-6-[(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-6-[(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate
• PubChem CID: 89201901
• Molecular Formula: C113H88N4O33
• Molecular Weight: 2029.94 g/mol
• Exact Mass: 2028.53
• IUPAC Name: [(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-6-[(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate
• SMILES: COC1OC(COC(=O)c2ccccc2)C(O[C@H]2OC(COC(=O)c3ccccc3)[C@H](OC3OC(COC(=O)c4ccccc4)C(O[C@H]4OC(COC(=O)c5ccccc5)[C@H](O)C(OC(=O)c5ccccc5)[C@H]4N4C(=O)c5ccccc5C4=O)[C@H](OC(=O)c4ccccc4)[C@@H]3N3C(=O)c4ccccc4C3=O)C(OC(=O)c3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C113H88N4O33/c1-135-110-83(115-96(121)72-52-28-29-53-73(72)97(115)122)91(145-107(132)67-44-20-7-21-45-67)87(79(141-110)59-137-103(128)63-36-12-3-13-37-63)149-112-85(117-100(125)76-56-32-33-57-77(76)101(117)126)93(147-109(134)69-48-24-9-25-49-69)89(81(143-112)61-139-105(130)65-40-16-5-17-41-65)150-113-84(116-98(123)74-54-30-31-55-75(74)99(116)124)92(146-108(133)68-46-22-8-23-47-68)88(80(142-113)60-138-104(129)64-38-14-4-15-39-64)148-111-82(114-94(119)70-50-26-27-51-71(70)95(114)120)90(144-106(131)66-42-18-6-19-43-66)86(118)78(140-111)58-136-102(127)62-34-10-2-11-35-62/h2-57,78-93,110-113,118H,58-61H2,1H3/t78?,79?,80?,81?,82-,83+,84+,85-,86+,87?,88?,89+,90?,91-,92-,93?,110?,111-,112-,113?/m1/s1
• InChIKey: SBVRPWZBUMMZGM-MMZYPJLSSA-N
• XLogP: 11.04
• TPSA: 453.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2029.94
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

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

The IUPAC name of [(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-6-[(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate (CID 89201901) is [(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-6-[(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-6-[(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate is COC1OC(COC(=O)c2ccccc2)C(O[C@H]2OC(COC(=O)c3ccccc3)[C@H](OC3OC(COC(=O)c4ccccc4)C(O[C@H]4OC(COC(=O)c5ccccc5)[C@H](O)C(OC(=O)c5ccccc5)[C@H]4N4C(=O)c5ccccc5C4=O)[C@H](OC(=O)c4ccccc4)[C@@H]3N3C(=O)c4ccccc4C3=O)C(OC(=O)c3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1N1C(=O)c2ccccc2C1=O.

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

The InChIKey is SBVRPWZBUMMZGM-MMZYPJLSSA-N. The full InChI is InChI=1S/C113H88N4O33/c1-135-110-83(115-96(121)72-52-28-29-53-73(72)97(115)122)91(145-107(132)67-44-20-7-21-45-67)87(79(141-110)59-137-103(128)63-36-12-3-13-37-63)149-112-85(117-100(125)76-56-32-33-57-77(76)101(117)126)93(147-109(134)69-48-24-9-25-49-69)89(81(143-112)61-139-105(130)65-40-16-5-17-41-65)150-113-84(116-98(123)74-54-30-31-55-75(74)99(116)124)92(146-108(133)68-46-22-8-23-47-68)88(80(142-113)60-138-104(129)64-38-14-4-15-39-64)148-111-82(114-94(119)70-50-26-27-51-71(70)95(114)120)90(144-106(131)66-42-18-6-19-43-66)86(118)78(140-111)58-136-102(127)62-34-10-2-11-35-62/h2-57,78-93,110-113,118H,58-61H2,1H3/t78?,79?,80?,81?,82-,83+,84+,85-,86+,87?,88?,89+,90?,91-,92-,93?,110?,111-,112-,113?/m1/s1.

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

[(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-6-[(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate has a molecular weight of 2029.94 g/mol, XLogP of 11.04, 31 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-6-[(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 89201901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).