[(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate

C57H64N6O14 — CID 91571162

About [(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate

[(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate (PubChem CID 91571162) has the molecular formula C57H64N6O14 and a molecular weight of 1057.17 g/mol. Its IUPAC name is [(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
• PubChem CID: 91571162
• Molecular Formula: C57H64N6O14
• Molecular Weight: 1057.17 g/mol
• Exact Mass: 1056.45
• IUPAC Name: [(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
• SMILES: CCC1OC(OC)[C@@H](N=[N+]=[N-])[C@H](OCc2ccccc2)C1O[C@@H]1O[C@@H](CC)[C@@H](OC2OC(COC(=O)c3ccccc3)C(OC)[C@@H](OCc3ccccc3)[C@@H]2N=[N+]=[N-])C(OCc2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C57H64N6O14/c1-5-41-47(50(44(60-62-58)55(67-4)72-41)69-33-37-24-14-8-15-25-37)77-57-52(75-54(65)40-30-20-11-21-31-40)51(70-34-38-26-16-9-17-27-38)48(42(6-2)73-57)76-56-45(61-63-59)49(68-32-36-22-12-7-13-23-36)46(66-3)43(74-56)35-71-53(64)39-28-18-10-19-29-39/h7-31,41-52,55-57H,5-6,32-35H2,1-4H3/t41?,42-,43?,44-,45-,46?,47?,48+,49-,50-,51?,52?,55?,56?,57-/m0/s1
• InChIKey: HMMWJRLJXDYPJA-SGIBBOTBSA-N
• XLogP: 9.61
• TPSA: 242.42 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.17
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
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 [(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate (CID 91571162) is [(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate is CCC1OC(OC)[C@@H](N=[N+]=[N-])[C@H](OCc2ccccc2)C1O[C@@H]1O[C@@H](CC)[C@@H](OC2OC(COC(=O)c3ccccc3)C(OC)[C@@H](OCc3ccccc3)[C@@H]2N=[N+]=[N-])C(OCc2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of [(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate?

The InChIKey is HMMWJRLJXDYPJA-SGIBBOTBSA-N. The full InChI is InChI=1S/C57H64N6O14/c1-5-41-47(50(44(60-62-58)55(67-4)72-41)69-33-37-24-14-8-15-25-37)77-57-52(75-54(65)40-30-20-11-21-31-40)51(70-34-38-26-16-9-17-27-38)48(42(6-2)73-57)76-56-45(61-63-59)49(68-32-36-22-12-7-13-23-36)46(66-3)43(74-56)35-71-53(64)39-28-18-10-19-29-39/h7-31,41-52,55-57H,5-6,32-35H2,1-4H3/t41?,42-,43?,44-,45-,46?,47?,48+,49-,50-,51?,52?,55?,56?,57-/m0/s1.

What are the key properties of [(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate?

[(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate has a molecular weight of 1057.17 g/mol, XLogP of 9.61, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 91571162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).