[(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dibenzoyloxy-6-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxan-3-yl] benzoate

C60H58N12O14 — CID 11194139

About [(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dibenzoyloxy-6-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxan-3-yl] benzoate

[(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dibenzoyloxy-6-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxan-3-yl] benzoate (PubChem CID 11194139) has the molecular formula C60H58N12O14 and a molecular weight of 1171.19 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dibenzoyloxy-6-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dibenzoyloxy-6-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxan-3-yl] benzoate
• PubChem CID: 11194139
• Molecular Formula: C60H58N12O14
• Molecular Weight: 1171.19 g/mol
• Exact Mass: 1170.42
• IUPAC Name: [(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dibenzoyloxy-6-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxan-3-yl] benzoate
• SMILES: [N-]=[N+]=NC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C60H58N12O14/c61-69-65-32-45-50(77-34-37-19-7-1-8-20-37)52(78-35-38-21-9-2-10-22-38)54(79-36-39-23-11-3-12-24-39)59(80-45)85-48-43(67-71-63)31-44(68-72-64)49(47(48)73)86-60-55(84-58(76)42-29-17-6-18-30-42)53(83-57(75)41-27-15-5-16-28-41)51(46(81-60)33-66-70-62)82-56(74)40-25-13-4-14-26-40/h1-30,43-55,59-60,73H,31-36H2/t43-,44+,45-,46+,47-,48+,49-,50-,51+,52+,53-,54-,55+,59-,60-/m0/s1
• InChIKey: UTDCZPUCZFBWFJ-RIGRCMITSA-N
• XLogP: 10.38
• TPSA: 358.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.19
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	1
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 [(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dibenzoyloxy-6-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dibenzoyloxy-6-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxan-3-yl] benzoate (CID 11194139) is [(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dibenzoyloxy-6-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxan-3-yl] benzoate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dibenzoyloxy-6-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxan-3-yl] benzoate is [N-]=[N+]=NC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

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

The InChIKey is UTDCZPUCZFBWFJ-RIGRCMITSA-N. The full InChI is InChI=1S/C60H58N12O14/c61-69-65-32-45-50(77-34-37-19-7-1-8-20-37)52(78-35-38-21-9-2-10-22-38)54(79-36-39-23-11-3-12-24-39)59(80-45)85-48-43(67-71-63)31-44(68-72-64)49(47(48)73)86-60-55(84-58(76)42-29-17-6-18-30-42)53(83-57(75)41-27-15-5-16-28-41)51(46(81-60)33-66-70-62)82-56(74)40-25-13-4-14-26-40/h1-30,43-55,59-60,73H,31-36H2/t43-,44+,45-,46+,47-,48+,49-,50-,51+,52+,53-,54-,55+,59-,60-/m0/s1.

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

[(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dibenzoyloxy-6-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxan-3-yl] benzoate has a molecular weight of 1171.19 g/mol, XLogP of 10.38, 25 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dibenzoyloxy-6-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxan-3-yl] benzoate is sourced from PubChem (CID 11194139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).