[(2S,3S,4R)-1-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azido-3-benzoyloxyoctadecan-4-yl] benzoate

C52H64N6O9 — CID 11423129

About [(2S,3S,4R)-1-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azido-3-benzoyloxyoctadecan-4-yl] benzoate

[(2S,3S,4R)-1-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azido-3-benzoyloxyoctadecan-4-yl] benzoate (PubChem CID 11423129) has the molecular formula C52H64N6O9 and a molecular weight of 917.12 g/mol. Its IUPAC name is [(2S,3S,4R)-1-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azido-3-benzoyloxyoctadecan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R)-1-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azido-3-benzoyloxyoctadecan-4-yl] benzoate
• PubChem CID: 11423129
• Molecular Formula: C52H64N6O9
• Molecular Weight: 917.12 g/mol
• Exact Mass: 916.47
• IUPAC Name: [(2S,3S,4R)-1-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azido-3-benzoyloxyoctadecan-4-yl] benzoate
• SMILES: CCCCCCCCCCCCCC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1N=[N+]=[N-])N=[N+]=[N-]
• InChI: InChI=1S/C52H64N6O9/c1-2-3-4-5-6-7-8-9-10-11-12-25-34-43(64-49(59)39-28-19-14-20-29-39)46(66-50(60)40-30-21-15-22-31-40)42(55-57-53)36-62-52-45(56-58-54)48(61-35-38-26-17-13-18-27-38)47-44(65-52)37-63-51(67-47)41-32-23-16-24-33-41/h13-24,26-33,42-48,51-52H,2-12,25,34-37H2,1H3/t42-,43+,44+,45-,46-,47+,48+,51+,52+/m0/s1
• InChIKey: YSPVNVMZMILEMI-JRWHIVEFSA-N
• XLogP: 12.33
• TPSA: 196.27 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.12
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(2S,3S,4R)-1-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azido-3-benzoyloxyoctadecan-4-yl] benzoate?

The IUPAC name of [(2S,3S,4R)-1-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azido-3-benzoyloxyoctadecan-4-yl] benzoate (CID 11423129) is [(2S,3S,4R)-1-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azido-3-benzoyloxyoctadecan-4-yl] benzoate.

What is the SMILES notation for [(2S,3S,4R)-1-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azido-3-benzoyloxyoctadecan-4-yl] benzoate?

The canonical SMILES for [(2S,3S,4R)-1-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azido-3-benzoyloxyoctadecan-4-yl] benzoate is CCCCCCCCCCCCCC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1N=[N+]=[N-])N=[N+]=[N-].

What is the InChIKey of [(2S,3S,4R)-1-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azido-3-benzoyloxyoctadecan-4-yl] benzoate?

The InChIKey is YSPVNVMZMILEMI-JRWHIVEFSA-N. The full InChI is InChI=1S/C52H64N6O9/c1-2-3-4-5-6-7-8-9-10-11-12-25-34-43(64-49(59)39-28-19-14-20-29-39)46(66-50(60)40-30-21-15-22-31-40)42(55-57-53)36-62-52-45(56-58-54)48(61-35-38-26-17-13-18-27-38)47-44(65-52)37-63-51(67-47)41-32-23-16-24-33-41/h13-24,26-33,42-48,51-52H,2-12,25,34-37H2,1H3/t42-,43+,44+,45-,46-,47+,48+,51+,52+/m0/s1.

What are the key properties of [(2S,3S,4R)-1-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azido-3-benzoyloxyoctadecan-4-yl] benzoate?

[(2S,3S,4R)-1-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azido-3-benzoyloxyoctadecan-4-yl] benzoate has a molecular weight of 917.12 g/mol, XLogP of 12.33, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R)-1-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azido-3-benzoyloxyoctadecan-4-yl] benzoate is sourced from PubChem (CID 11423129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).