[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methylsulfonyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate

C35H44N4O21S2 — CID 54758232

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methylsulfonyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methylsulfonyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 54758232) has the molecular formula C35H44N4O21S2 and a molecular weight of 920.88 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methylsulfonyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methylsulfonyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 54758232
• Molecular Formula: C35H44N4O21S2
• Molecular Weight: 920.88 g/mol
• Exact Mass: 920.19
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methylsulfonyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C35H44N4O21S2/c1-16(40)51-13-26-28(53-18(3)42)30(54-19(4)43)32(56-21(6)45)34(58-26)60-29-27(14-52-17(2)41)59-35(33(57-22(7)46)31(29)55-20(5)44)61(47,48)15-23-12-39(38-37-23)24-8-10-25(11-9-24)62(36,49)50/h8-12,26-35H,13-15H2,1-7H3,(H2,36,49,50)/t26-,27-,28-,29-,30+,31+,32-,33-,34-,35+/m1/s1
• InChIKey: PZAADDBETNQQNV-ATUSIUITSA-N
• XLogP: -1.55
• TPSA: 336.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.88
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methylsulfonyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methylsulfonyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 54758232) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methylsulfonyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methylsulfonyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methylsulfonyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methylsulfonyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is PZAADDBETNQQNV-ATUSIUITSA-N. The full InChI is InChI=1S/C35H44N4O21S2/c1-16(40)51-13-26-28(53-18(3)42)30(54-19(4)43)32(56-21(6)45)34(58-26)60-29-27(14-52-17(2)41)59-35(33(57-22(7)46)31(29)55-20(5)44)61(47,48)15-23-12-39(38-37-23)24-8-10-25(11-9-24)62(36,49)50/h8-12,26-35H,13-15H2,1-7H3,(H2,36,49,50)/t26-,27-,28-,29-,30+,31+,32-,33-,34-,35+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methylsulfonyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methylsulfonyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 920.88 g/mol, XLogP of -1.55, 16 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methylsulfonyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 54758232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).