(4R,5S,6S)-6-azido-1-phenyl-5-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-2-yn-4-ol

C54H55N3O8 — CID 23628566

About (4R,5S,6S)-6-azido-1-phenyl-5-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-2-yn-4-ol

(4R,5S,6S)-6-azido-1-phenyl-5-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-2-yn-4-ol (PubChem CID 23628566) has the molecular formula C54H55N3O8 and a molecular weight of 874.05 g/mol. Its IUPAC name is (4R,5S,6S)-6-azido-1-phenyl-5-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-2-yn-4-ol.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-azido-1-phenyl-5-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-2-yn-4-ol
• PubChem CID: 23628566
• Molecular Formula: C54H55N3O8
• Molecular Weight: 874.05 g/mol
• Exact Mass: 873.40
• IUPAC Name: (4R,5S,6S)-6-azido-1-phenyl-5-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-2-yn-4-ol
• SMILES: [N-]=[N+]=N[C@@H](CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)C#CCc1ccccc1
• InChI: InChI=1S/C54H55N3O8/c55-57-56-47(50(60-35-43-24-11-3-12-25-43)48(58)33-19-32-41-20-7-1-8-21-41)39-64-54-53(63-38-46-30-17-6-18-31-46)52(62-37-45-28-15-5-16-29-45)51(61-36-44-26-13-4-14-27-44)49(65-54)40-59-34-42-22-9-2-10-23-42/h1-18,20-31,47-54,58H,32,34-40H2/t47-,48+,49+,50-,51-,52-,53+,54-/m0/s1
• InChIKey: YYJRCAHUNHNHQC-VMNARMGZSA-N
• XLogP: 9.57
• TPSA: 133.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.05
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-azido-1-phenyl-5-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-2-yn-4-ol?

The IUPAC name of (4R,5S,6S)-6-azido-1-phenyl-5-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-2-yn-4-ol (CID 23628566) is (4R,5S,6S)-6-azido-1-phenyl-5-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-2-yn-4-ol.

What is the SMILES notation for (4R,5S,6S)-6-azido-1-phenyl-5-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-2-yn-4-ol?

The canonical SMILES for (4R,5S,6S)-6-azido-1-phenyl-5-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-2-yn-4-ol is [N-]=[N+]=N[C@@H](CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)C#CCc1ccccc1.

What is the InChIKey of (4R,5S,6S)-6-azido-1-phenyl-5-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-2-yn-4-ol?

The InChIKey is YYJRCAHUNHNHQC-VMNARMGZSA-N. The full InChI is InChI=1S/C54H55N3O8/c55-57-56-47(50(60-35-43-24-11-3-12-25-43)48(58)33-19-32-41-20-7-1-8-21-41)39-64-54-53(63-38-46-30-17-6-18-31-46)52(62-37-45-28-15-5-16-29-45)51(61-36-44-26-13-4-14-27-44)49(65-54)40-59-34-42-22-9-2-10-23-42/h1-18,20-31,47-54,58H,32,34-40H2/t47-,48+,49+,50-,51-,52-,53+,54-/m0/s1.

What are the key properties of (4R,5S,6S)-6-azido-1-phenyl-5-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-2-yn-4-ol?

(4R,5S,6S)-6-azido-1-phenyl-5-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-2-yn-4-ol has a molecular weight of 874.05 g/mol, XLogP of 9.57, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-azido-1-phenyl-5-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-2-yn-4-ol is sourced from PubChem (CID 23628566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).