benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate

C95H120O37 — CID 10749098

About benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate

benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate (PubChem CID 10749098) has the molecular formula C95H120O37 and a molecular weight of 1853.97 g/mol. Its IUPAC name is benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
• PubChem CID: 10749098
• Molecular Formula: C95H120O37
• Molecular Weight: 1853.97 g/mol
• Exact Mass: 1852.75
• IUPAC Name: benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
• SMILES: CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C(=O)OCc3ccccc3)[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](C(=O)OCc5ccccc5)[C@@H](O[C@H]5O[C@H](COC(C)=O)[C@@H](O[C@H]6O[C@H](COC(C)=O)[C@@H](O)[C@H](OC)[C@H]6OC)[C@H](OC)[C@H]5OC)[C@H](OC)[C@H]4OC)[C@H](OC(C)=O)[C@H]3OCc3ccccc3)[C@H](OC)[C@H]2OC)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C95H120O37/c1-54(96)113-51-64-68(100)72(103-5)82(107-9)91(122-64)126-69-66(52-114-55(2)97)124-92(83(108-10)73(69)104-6)129-78-74(105-7)85(110-12)94(132-80(78)88(101)119-48-62-40-28-18-29-41-62)128-71-67(53-115-56(3)98)125-95(87(77(71)121-57(4)99)118-47-61-38-26-17-27-39-61)130-79-75(106-8)84(109-11)93(131-81(79)89(102)120-49-63-42-30-19-31-43-63)127-70-65(50-112-44-58-32-20-14-21-33-58)123-90(111-13)86(117-46-60-36-24-16-25-37-60)76(70)116-45-59-34-22-15-23-35-59/h14-43,64-87,90-95,100H,44-53H2,1-13H3/t64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81-,82-,83-,84-,85-,86-,87-,90+,91-,92-,93-,94-,95-/m1/s1
• InChIKey: HXWSQYBFSSWPHT-MEMSQZTNSA-N
• XLogP: 6.47
• TPSA: 399.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 45
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1853.97
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate?

The IUPAC name of benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate (CID 10749098) is benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate.

What is the SMILES notation for benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate?

The canonical SMILES for benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C(=O)OCc3ccccc3)[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](C(=O)OCc5ccccc5)[C@@H](O[C@H]5O[C@H](COC(C)=O)[C@@H](O[C@H]6O[C@H](COC(C)=O)[C@@H](O)[C@H](OC)[C@H]6OC)[C@H](OC)[C@H]5OC)[C@H](OC)[C@H]4OC)[C@H](OC(C)=O)[C@H]3OCc3ccccc3)[C@H](OC)[C@H]2OC)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate?

The InChIKey is HXWSQYBFSSWPHT-MEMSQZTNSA-N. The full InChI is InChI=1S/C95H120O37/c1-54(96)113-51-64-68(100)72(103-5)82(107-9)91(122-64)126-69-66(52-114-55(2)97)124-92(83(108-10)73(69)104-6)129-78-74(105-7)85(110-12)94(132-80(78)88(101)119-48-62-40-28-18-29-41-62)128-71-67(53-115-56(3)98)125-95(87(77(71)121-57(4)99)118-47-61-38-26-17-27-39-61)130-79-75(106-8)84(109-11)93(131-81(79)89(102)120-49-63-42-30-19-31-43-63)127-70-65(50-112-44-58-32-20-14-21-33-58)123-90(111-13)86(117-46-60-36-24-16-25-37-60)76(70)116-45-59-34-22-15-23-35-59/h14-43,64-87,90-95,100H,44-53H2,1-13H3/t64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81-,82-,83-,84-,85-,86-,87-,90+,91-,92-,93-,94-,95-/m1/s1.

What are the key properties of benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate?

benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate has a molecular weight of 1853.97 g/mol, XLogP of 6.47, 45 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate is sourced from PubChem (CID 10749098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).