[(3S,4R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-hydroxy-4-methyloxan-2-yl]methyl acetate

C47H66N6O14 — CID 159329809

About [(3S,4R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-hydroxy-4-methyloxan-2-yl]methyl acetate

[(3S,4R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-hydroxy-4-methyloxan-2-yl]methyl acetate (PubChem CID 159329809) has the molecular formula C47H66N6O14 and a molecular weight of 939.07 g/mol. Its IUPAC name is [(3S,4R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-hydroxy-4-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,4R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-hydroxy-4-methyloxan-2-yl]methyl acetate
• PubChem CID: 159329809
• Molecular Formula: C47H66N6O14
• Molecular Weight: 939.07 g/mol
• Exact Mass: 938.46
• IUPAC Name: [(3S,4R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-hydroxy-4-methyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(O)C(N=[N+]=[N-])[C@@H](C)[C@@H]1O[C@@H]1OC(C)[C@@H](O[C@@H]2OC(COC(C)=O)[C@@H](O[C@@H]3OC(C)[C@@H](C)[C@@H](OCc4ccccc4)C3C)[C@H](C)C2N=[N+]=[N-])[C@@H](OCc2ccccc2)C1C
• InChI: InChI=1S/C47H66N6O14/c1-24-29(6)61-45(27(4)39(24)59-20-33-16-12-10-13-17-33)66-41-26(3)38(51-53-49)47(64-36(41)23-58-32(9)55)67-43-30(7)62-46(28(5)42(43)60-21-34-18-14-11-15-19-34)65-40-25(2)37(50-52-48)44(56)63-35(40)22-57-31(8)54/h10-19,24-30,35-47,56H,20-23H2,1-9H3/t24-,25-,26-,27?,28?,29?,30?,35?,36?,37?,38?,39-,40+,41+,42+,43-,44?,45+,46+,47+/m1/s1
• InChIKey: NWIJNDCSQJUZKU-BAZNDAKBSA-N
• XLogP: 6.91
• TPSA: 253.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.07
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 [(3S,4R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-hydroxy-4-methyloxan-2-yl]methyl acetate?

The IUPAC name of [(3S,4R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-hydroxy-4-methyloxan-2-yl]methyl acetate (CID 159329809) is [(3S,4R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-hydroxy-4-methyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(3S,4R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-hydroxy-4-methyloxan-2-yl]methyl acetate?

The canonical SMILES for [(3S,4R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-hydroxy-4-methyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(O)C(N=[N+]=[N-])[C@@H](C)[C@@H]1O[C@@H]1OC(C)[C@@H](O[C@@H]2OC(COC(C)=O)[C@@H](O[C@@H]3OC(C)[C@@H](C)[C@@H](OCc4ccccc4)C3C)[C@H](C)C2N=[N+]=[N-])[C@@H](OCc2ccccc2)C1C.

What is the InChIKey of [(3S,4R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-hydroxy-4-methyloxan-2-yl]methyl acetate?

The InChIKey is NWIJNDCSQJUZKU-BAZNDAKBSA-N. The full InChI is InChI=1S/C47H66N6O14/c1-24-29(6)61-45(27(4)39(24)59-20-33-16-12-10-13-17-33)66-41-26(3)38(51-53-49)47(64-36(41)23-58-32(9)55)67-43-30(7)62-46(28(5)42(43)60-21-34-18-14-11-15-19-34)65-40-25(2)37(50-52-48)44(56)63-35(40)22-57-31(8)54/h10-19,24-30,35-47,56H,20-23H2,1-9H3/t24-,25-,26-,27?,28?,29?,30?,35?,36?,37?,38?,39-,40+,41+,42+,43-,44?,45+,46+,47+/m1/s1.

What are the key properties of [(3S,4R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-hydroxy-4-methyloxan-2-yl]methyl acetate?

[(3S,4R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-hydroxy-4-methyloxan-2-yl]methyl acetate has a molecular weight of 939.07 g/mol, XLogP of 6.91, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-3-[(2S,4S,5R)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-hydroxy-4-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 159329809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).