[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate

C104H101N3O26 — CID 102025990

About [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate (PubChem CID 102025990) has the molecular formula C104H101N3O26 and a molecular weight of 1808.95 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
• PubChem CID: 102025990
• Molecular Formula: C104H101N3O26
• Molecular Weight: 1808.95 g/mol
• Exact Mass: 1807.67
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
• SMILES: CO[C@@H]1O[C@H](COCc2ccccc2)[C@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C104H101N3O26/c1-68(108)116-65-81-86(118-60-71-40-18-5-19-41-71)91(129-98(111)77-52-30-11-31-53-77)94(121-63-74-46-24-8-25-47-74)103(126-81)132-87-80(64-115-58-69-36-14-3-15-37-69)124-101(114-2)84(106-107-105)89(87)133-104-95(131-100(113)79-56-34-13-35-57-79)92(130-99(112)78-54-32-12-33-55-78)88(128-97(110)76-50-28-10-29-51-76)83(127-104)67-123-102-93(120-62-73-44-22-7-23-45-73)90(119-61-72-42-20-6-21-43-72)85(117-59-70-38-16-4-17-39-70)82(125-102)66-122-96(109)75-48-26-9-27-49-75/h3-57,80-95,101-104H,58-67H2,1-2H3/t80-,81-,82-,83-,84-,85-,86-,87+,88-,89-,90+,91+,92+,93-,94-,95-,101-,102+,103-,104+/m1/s1
• InChIKey: JPOKLKUJUNVYLT-NWMOQIINSA-N
• XLogP: 15.46
• TPSA: 335.78 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 41
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.95
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate (CID 102025990) is [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate is CO[C@@H]1O[C@H](COCc2ccccc2)[C@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1N=[N+]=[N-].

What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate?

The InChIKey is JPOKLKUJUNVYLT-NWMOQIINSA-N. The full InChI is InChI=1S/C104H101N3O26/c1-68(108)116-65-81-86(118-60-71-40-18-5-19-41-71)91(129-98(111)77-52-30-11-31-53-77)94(121-63-74-46-24-8-25-47-74)103(126-81)132-87-80(64-115-58-69-36-14-3-15-37-69)124-101(114-2)84(106-107-105)89(87)133-104-95(131-100(113)79-56-34-13-35-57-79)92(130-99(112)78-54-32-12-33-55-78)88(128-97(110)76-50-28-10-29-51-76)83(127-104)67-123-102-93(120-62-73-44-22-7-23-45-73)90(119-61-72-42-20-6-21-43-72)85(117-59-70-38-16-4-17-39-70)82(125-102)66-122-96(109)75-48-26-9-27-49-75/h3-57,80-95,101-104H,58-67H2,1-2H3/t80-,81-,82-,83-,84-,85-,86-,87+,88-,89-,90+,91+,92+,93-,94-,95-,101-,102+,103-,104+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate has a molecular weight of 1808.95 g/mol, XLogP of 15.46, 41 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 102025990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).