[(2R)-5-[(2R,3R,6R)-2-acetyloxy-3-[acetyl(propyl)amino]-5-azido-6-[(2S,4R,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-[(1S)-1-azidoethyl]-4-benzoyloxyoxolan-3-yl] benzoate

C46H56N10O17 — CID 126679567

About [(2R)-5-[(2R,3R,6R)-2-acetyloxy-3-[acetyl(propyl)amino]-5-azido-6-[(2S,4R,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-[(1S)-1-azidoethyl]-4-benzoyloxyoxolan-3-yl] benzoate

[(2R)-5-[(2R,3R,6R)-2-acetyloxy-3-[acetyl(propyl)amino]-5-azido-6-[(2S,4R,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-[(1S)-1-azidoethyl]-4-benzoyloxyoxolan-3-yl] benzoate (PubChem CID 126679567) has the molecular formula C46H56N10O17 and a molecular weight of 1021.01 g/mol. Its IUPAC name is [(2R)-5-[(2R,3R,6R)-2-acetyloxy-3-[acetyl(propyl)amino]-5-azido-6-[(2S,4R,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-[(1S)-1-azidoethyl]-4-benzoyloxyoxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R)-5-[(2R,3R,6R)-2-acetyloxy-3-[acetyl(propyl)amino]-5-azido-6-[(2S,4R,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-[(1S)-1-azidoethyl]-4-benzoyloxyoxolan-3-yl] benzoate
• PubChem CID: 126679567
• Molecular Formula: C46H56N10O17
• Molecular Weight: 1021.01 g/mol
• Exact Mass: 1020.38
• IUPAC Name: [(2R)-5-[(2R,3R,6R)-2-acetyloxy-3-[acetyl(propyl)amino]-5-azido-6-[(2S,4R,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-[(1S)-1-azidoethyl]-4-benzoyloxyoxolan-3-yl] benzoate
• SMILES: CCCN(C(C)=O)[C@@H]1CC(N=[N+]=[N-])[C@@H](O[C@H]2OC([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2N=[N+]=[N-])C(OC2O[C@H]([C@H](C)N=[N+]=[N-])C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@@H]1OC(C)=O
• InChI: InChI=1S/C46H56N10O17/c1-9-20-56(24(4)57)32-21-31(51-54-48)36(72-45-33(52-55-49)38(66-27(7)60)40(67-28(8)61)35(71-45)23(3)64-25(5)58)41(37(32)65-26(6)59)73-46-42(69-44(63)30-18-14-11-15-19-30)39(34(70-46)22(2)50-53-47)68-43(62)29-16-12-10-13-17-29/h10-19,22-23,31-42,45-46H,9,20-21H2,1-8H3/t22-,23+,31?,32+,33?,34+,35?,36+,37+,38+,39?,40+,41?,42?,45+,46?/m0/s1
• InChIKey: ZEYSSFZIHPJIQQ-UEEVUNOHSA-N
• XLogP: 5.49
• TPSA: 361.31 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.01
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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)-5-[(2R,3R,6R)-2-acetyloxy-3-[acetyl(propyl)amino]-5-azido-6-[(2S,4R,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-[(1S)-1-azidoethyl]-4-benzoyloxyoxolan-3-yl] benzoate?

The IUPAC name of [(2R)-5-[(2R,3R,6R)-2-acetyloxy-3-[acetyl(propyl)amino]-5-azido-6-[(2S,4R,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-[(1S)-1-azidoethyl]-4-benzoyloxyoxolan-3-yl] benzoate (CID 126679567) is [(2R)-5-[(2R,3R,6R)-2-acetyloxy-3-[acetyl(propyl)amino]-5-azido-6-[(2S,4R,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-[(1S)-1-azidoethyl]-4-benzoyloxyoxolan-3-yl] benzoate.

What is the SMILES notation for [(2R)-5-[(2R,3R,6R)-2-acetyloxy-3-[acetyl(propyl)amino]-5-azido-6-[(2S,4R,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-[(1S)-1-azidoethyl]-4-benzoyloxyoxolan-3-yl] benzoate?

The canonical SMILES for [(2R)-5-[(2R,3R,6R)-2-acetyloxy-3-[acetyl(propyl)amino]-5-azido-6-[(2S,4R,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-[(1S)-1-azidoethyl]-4-benzoyloxyoxolan-3-yl] benzoate is CCCN(C(C)=O)[C@@H]1CC(N=[N+]=[N-])[C@@H](O[C@H]2OC([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2N=[N+]=[N-])C(OC2O[C@H]([C@H](C)N=[N+]=[N-])C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R)-5-[(2R,3R,6R)-2-acetyloxy-3-[acetyl(propyl)amino]-5-azido-6-[(2S,4R,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-[(1S)-1-azidoethyl]-4-benzoyloxyoxolan-3-yl] benzoate?

The InChIKey is ZEYSSFZIHPJIQQ-UEEVUNOHSA-N. The full InChI is InChI=1S/C46H56N10O17/c1-9-20-56(24(4)57)32-21-31(51-54-48)36(72-45-33(52-55-49)38(66-27(7)60)40(67-28(8)61)35(71-45)23(3)64-25(5)58)41(37(32)65-26(6)59)73-46-42(69-44(63)30-18-14-11-15-19-30)39(34(70-46)22(2)50-53-47)68-43(62)29-16-12-10-13-17-29/h10-19,22-23,31-42,45-46H,9,20-21H2,1-8H3/t22-,23+,31?,32+,33?,34+,35?,36+,37+,38+,39?,40+,41?,42?,45+,46?/m0/s1.

What are the key properties of [(2R)-5-[(2R,3R,6R)-2-acetyloxy-3-[acetyl(propyl)amino]-5-azido-6-[(2S,4R,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-[(1S)-1-azidoethyl]-4-benzoyloxyoxolan-3-yl] benzoate?

[(2R)-5-[(2R,3R,6R)-2-acetyloxy-3-[acetyl(propyl)amino]-5-azido-6-[(2S,4R,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-[(1S)-1-azidoethyl]-4-benzoyloxyoxolan-3-yl] benzoate has a molecular weight of 1021.01 g/mol, XLogP of 5.49, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-5-[(2R,3R,6R)-2-acetyloxy-3-[acetyl(propyl)amino]-5-azido-6-[(2S,4R,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-[(1S)-1-azidoethyl]-4-benzoyloxyoxolan-3-yl] benzoate is sourced from PubChem (CID 126679567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).