[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-dibenzoyloxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl] benzoate

C67H64N12O14 — CID 11434805

About [(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-dibenzoyloxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl] benzoate

[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-dibenzoyloxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl] benzoate (PubChem CID 11434805) has the molecular formula C67H64N12O14 and a molecular weight of 1261.32 g/mol. Its IUPAC name is [(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-dibenzoyloxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-dibenzoyloxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl] benzoate
• PubChem CID: 11434805
• Molecular Formula: C67H64N12O14
• Molecular Weight: 1261.32 g/mol
• Exact Mass: 1260.47
• IUPAC Name: [(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-dibenzoyloxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl] benzoate
• SMILES: [N-]=[N+]=NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])[C@H](N=[N+]=[N-])[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C67H64N12O14/c68-76-72-37-52-58(90-64(81)48-32-18-6-19-33-48)59(91-65(82)49-34-20-7-21-35-49)54(75-79-71)66(87-52)92-56-51(74-78-70)36-50(73-77-69)55(89-63(80)47-30-16-5-17-31-47)61(56)93-67-62(86-41-46-28-14-4-15-29-46)60(85-40-45-26-12-3-13-27-45)57(84-39-44-24-10-2-11-25-44)53(88-67)42-83-38-43-22-8-1-9-23-43/h1-35,50-62,66-67H,36-42H2/t50-,51+,52-,53-,54-,55+,56-,57-,58-,59-,60+,61-,62+,66-,67-/m1/s1
• InChIKey: NXDQVBNRSKIGTL-TUBHBGQSSA-N
• XLogP: 12.61
• TPSA: 347.78 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.32
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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 [(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-dibenzoyloxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-dibenzoyloxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl] benzoate (CID 11434805) is [(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-dibenzoyloxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-dibenzoyloxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-dibenzoyloxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl] benzoate is [N-]=[N+]=NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])[C@H](N=[N+]=[N-])[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-dibenzoyloxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl] benzoate?

The InChIKey is NXDQVBNRSKIGTL-TUBHBGQSSA-N. The full InChI is InChI=1S/C67H64N12O14/c68-76-72-37-52-58(90-64(81)48-32-18-6-19-33-48)59(91-65(82)49-34-20-7-21-35-49)54(75-79-71)66(87-52)92-56-51(74-78-70)36-50(73-77-69)55(89-63(80)47-30-16-5-17-31-47)61(56)93-67-62(86-41-46-28-14-4-15-29-46)60(85-40-45-26-12-3-13-27-45)57(84-39-44-24-10-2-11-25-44)53(88-67)42-83-38-43-22-8-1-9-23-43/h1-35,50-62,66-67H,36-42H2/t50-,51+,52-,53-,54-,55+,56-,57-,58-,59-,60+,61-,62+,66-,67-/m1/s1.

What are the key properties of [(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-dibenzoyloxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl] benzoate?

[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-dibenzoyloxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl] benzoate has a molecular weight of 1261.32 g/mol, XLogP of 12.61, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-dibenzoyloxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl] benzoate is sourced from PubChem (CID 11434805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).