[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-4-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate

C62H67N3O21S — CID 11679738

About [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-4-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-4-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 11679738) has the molecular formula C62H67N3O21S and a molecular weight of 1222.28 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-4-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-4-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
• PubChem CID: 11679738
• Molecular Formula: C62H67N3O21S
• Molecular Weight: 1222.28 g/mol
• Exact Mass: 1221.40
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-4-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
• SMILES: CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O[C@H](CSc3ccccc3)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C62H67N3O21S/c1-36(66)74-33-46-51(53(49(64-65-63)60(73-5)82-46)76-31-40-21-11-6-12-22-40)85-61-56(84-59(72)43-27-17-9-18-28-43)54(50(70)45(81-61)32-77-58(71)42-25-15-8-16-26-42)86-62-57(55(79-39(4)69)52(78-38(3)68)47(83-62)34-75-37(2)67)80-48(41-23-13-7-14-24-41)35-87-44-29-19-10-20-30-44/h6-30,45-57,60-62,70H,31-35H2,1-5H3/t45-,46-,47-,48-,49-,50+,51-,52+,53-,54+,55+,56-,57-,60-,61+,62-/m1/s1
• InChIKey: OXVZSJXAAXUNTK-DCPYSLTCSA-N
• XLogP: 7.19
• TPSA: 300.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.28
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

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,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-4-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-4-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate (CID 11679738) is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-4-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-4-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-4-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate is CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O[C@H](CSc3ccccc3)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-].

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-4-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate?

The InChIKey is OXVZSJXAAXUNTK-DCPYSLTCSA-N. The full InChI is InChI=1S/C62H67N3O21S/c1-36(66)74-33-46-51(53(49(64-65-63)60(73-5)82-46)76-31-40-21-11-6-12-22-40)85-61-56(84-59(72)43-27-17-9-18-28-43)54(50(70)45(81-61)32-77-58(71)42-25-15-8-16-26-42)86-62-57(55(79-39(4)69)52(78-38(3)68)47(83-62)34-75-37(2)67)80-48(41-23-13-7-14-24-41)35-87-44-29-19-10-20-30-44/h6-30,45-57,60-62,70H,31-35H2,1-5H3/t45-,46-,47-,48-,49-,50+,51-,52+,53-,54+,55+,56-,57-,60-,61+,62-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-4-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate?

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-4-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate has a molecular weight of 1222.28 g/mol, XLogP of 7.19, 26 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-4-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 11679738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).