[(3S,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

C44H60N4O30 — CID 91869808

About [(3S,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

[(3S,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 91869808) has the molecular formula C44H60N4O30 and a molecular weight of 1124.96 g/mol. Its IUPAC name is [(3S,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 91869808
• Molecular Formula: C44H60N4O30
• Molecular Weight: 1124.96 g/mol
• Exact Mass: 1124.33
• IUPAC Name: [(3S,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(O[N+](=O)[O-])C(N=[N+]=[N-])[C@@H](O[C@@H]2OC(C)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC1OC(C)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C44H60N4O30/c1-15-30(65-19(5)51)35(68-22(8)54)38(71-25(11)57)42(63-15)76-34-29(46-47-45)41(78-48(59)60)73-27(13-61-17(3)49)32(34)75-44-40(37(70-24(10)56)33(67-21(7)53)28(74-44)14-62-18(4)50)77-43-39(72-26(12)58)36(69-23(9)55)31(16(2)64-43)66-20(6)52/h15-16,27-44H,13-14H2,1-12H3/t15?,16?,27?,28?,29?,30-,31-,32-,33+,34-,35?,36?,37+,38+,39+,40?,41?,42+,43?,44+/m1/s1
• InChIKey: GRMPQYFDDBKUCN-NUVRFMHGSA-N
• XLogP: -0.45
• TPSA: 428.74 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.96
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3S,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 91869808) is [(3S,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3S,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3S,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(O[N+](=O)[O-])C(N=[N+]=[N-])[C@@H](O[C@@H]2OC(C)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC1OC(C)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3S,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is GRMPQYFDDBKUCN-NUVRFMHGSA-N. The full InChI is InChI=1S/C44H60N4O30/c1-15-30(65-19(5)51)35(68-22(8)54)38(71-25(11)57)42(63-15)76-34-29(46-47-45)41(78-48(59)60)73-27(13-61-17(3)49)32(34)75-44-40(37(70-24(10)56)33(67-21(7)53)28(74-44)14-62-18(4)50)77-43-39(72-26(12)58)36(69-23(9)55)31(16(2)64-43)66-20(6)52/h15-16,27-44H,13-14H2,1-12H3/t15?,16?,27?,28?,29?,30-,31-,32-,33+,34-,35?,36?,37+,38+,39+,40?,41?,42+,43?,44+/m1/s1.

What are the key properties of [(3S,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(3S,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1124.96 g/mol, XLogP of -0.45, 21 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 91869808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).