methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(8-azidooctoxy)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C28H44N4O13 — CID 10372000

About methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(8-azidooctoxy)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(8-azidooctoxy)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 10372000) has the molecular formula C28H44N4O13 and a molecular weight of 644.67 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(8-azidooctoxy)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(8-azidooctoxy)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 10372000
• Molecular Formula: C28H44N4O13
• Molecular Weight: 644.67 g/mol
• Exact Mass: 644.29
• IUPAC Name: methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(8-azidooctoxy)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@]1(OCCCCCCCCN=[N+]=[N-])C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C28H44N4O13/c1-17(33)31-24-22(42-19(3)35)15-28(27(38)39-6,41-14-12-10-8-7-9-11-13-30-32-29)45-26(24)25(44-21(5)37)23(43-20(4)36)16-40-18(2)34/h22-26H,7-16H2,1-6H3,(H,31,33)/t22-,23+,24+,25+,26+,28-/m0/s1
• InChIKey: KXCWHCSANLBEIF-LJXJJVDOSA-N
• XLogP: 2.17
• TPSA: 227.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.67
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(8-azidooctoxy)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(8-azidooctoxy)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 10372000) is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(8-azidooctoxy)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(8-azidooctoxy)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(8-azidooctoxy)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(OCCCCCCCCN=[N+]=[N-])C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(8-azidooctoxy)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is KXCWHCSANLBEIF-LJXJJVDOSA-N. The full InChI is InChI=1S/C28H44N4O13/c1-17(33)31-24-22(42-19(3)35)15-28(27(38)39-6,41-14-12-10-8-7-9-11-13-30-32-29)45-26(24)25(44-21(5)37)23(43-20(4)36)16-40-18(2)34/h22-26H,7-16H2,1-6H3,(H,31,33)/t22-,23+,24+,25+,26+,28-/m0/s1.

What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(8-azidooctoxy)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(8-azidooctoxy)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 644.67 g/mol, XLogP of 2.17, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(8-azidooctoxy)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 10372000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).