[(2S,3R)-2-azido-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate

C39H57N3O12 — CID 56612809

About [(2S,3R)-2-azido-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate

[(2S,3R)-2-azido-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate (PubChem CID 56612809) has the molecular formula C39H57N3O12 and a molecular weight of 759.89 g/mol. Its IUPAC name is [(2S,3R)-2-azido-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R)-2-azido-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
• PubChem CID: 56612809
• Molecular Formula: C39H57N3O12
• Molecular Weight: 759.89 g/mol
• Exact Mass: 759.39
• IUPAC Name: [(2S,3R)-2-azido-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
• SMILES: CCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)N=[N+]=[N-]
• InChI: InChI=1S/C39H57N3O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33(53-38(47)31-22-19-18-20-23-31)32(41-42-40)25-49-39-37(52-30(5)46)36(51-29(4)45)35(50-28(3)44)34(54-39)26-48-27(2)43/h18-24,32-37,39H,6-17,25-26H2,1-5H3/t32-,33+,34+,35-,36-,37+,39+/m0/s1
• InChIKey: HTEJXKWZPAQBQW-CFRDMUNJSA-N
• XLogP: 7.25
• TPSA: 198.72 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.89
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 [(2S,3R)-2-azido-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate?

The IUPAC name of [(2S,3R)-2-azido-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate (CID 56612809) is [(2S,3R)-2-azido-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate.

What is the SMILES notation for [(2S,3R)-2-azido-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate?

The canonical SMILES for [(2S,3R)-2-azido-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate is CCCCCCCCCCCCCC=C[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)N=[N+]=[N-].

What is the InChIKey of [(2S,3R)-2-azido-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate?

The InChIKey is HTEJXKWZPAQBQW-CFRDMUNJSA-N. The full InChI is InChI=1S/C39H57N3O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33(53-38(47)31-22-19-18-20-23-31)32(41-42-40)25-49-39-37(52-30(5)46)36(51-29(4)45)35(50-28(3)44)34(54-39)26-48-27(2)43/h18-24,32-37,39H,6-17,25-26H2,1-5H3/t32-,33+,34+,35-,36-,37+,39+/m0/s1.

What are the key properties of [(2S,3R)-2-azido-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate?

[(2S,3R)-2-azido-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate has a molecular weight of 759.89 g/mol, XLogP of 7.25, 25 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-azido-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate is sourced from PubChem (CID 56612809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).