[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[1,3,4-triacetyloxy-1-(2-phenyltriazol-4-yl)butan-2-yl]oxyoxan-2-yl]methyl acetate

C44H55N3O24 — CID 91725286

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[1,3,4-triacetyloxy-1-(2-phenyltriazol-4-yl)butan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[1,3,4-triacetyloxy-1-(2-phenyltriazol-4-yl)butan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 91725286) has the molecular formula C44H55N3O24 and a molecular weight of 1009.92 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[1,3,4-triacetyloxy-1-(2-phenyltriazol-4-yl)butan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[1,3,4-triacetyloxy-1-(2-phenyltriazol-4-yl)butan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 91725286
• Molecular Formula: C44H55N3O24
• Molecular Weight: 1009.92 g/mol
• Exact Mass: 1009.32
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[1,3,4-triacetyloxy-1-(2-phenyltriazol-4-yl)butan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC(OC(C)=O)C(O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(OC(C)=O)c1cnn(-c2ccccc2)n1
• InChI: InChI=1S/C44H55N3O24/c1-20(48)58-17-32(61-23(4)51)36(35(62-24(5)52)31-16-45-47(46-31)30-14-12-11-13-15-30)70-43-42(67-29(10)57)40(65-27(8)55)38(34(69-43)19-60-22(3)50)71-44-41(66-28(9)56)39(64-26(7)54)37(63-25(6)53)33(68-44)18-59-21(2)49/h11-16,32-44H,17-19H2,1-10H3/t32?,33?,34-,35?,36?,37?,38-,39?,40+,41?,42-,43+,44?/m1/s1
• InChIKey: WRHUWYAFJBPKAT-QUNAJLEYSA-N
• XLogP: 0.37
• TPSA: 330.63 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.92
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

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,6S)-4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[1,3,4-triacetyloxy-1-(2-phenyltriazol-4-yl)butan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[1,3,4-triacetyloxy-1-(2-phenyltriazol-4-yl)butan-2-yl]oxyoxan-2-yl]methyl acetate (CID 91725286) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[1,3,4-triacetyloxy-1-(2-phenyltriazol-4-yl)butan-2-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[1,3,4-triacetyloxy-1-(2-phenyltriazol-4-yl)butan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC(OC(C)=O)C(O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(OC(C)=O)c1cnn(-c2ccccc2)n1.

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

The InChIKey is WRHUWYAFJBPKAT-QUNAJLEYSA-N. The full InChI is InChI=1S/C44H55N3O24/c1-20(48)58-17-32(61-23(4)51)36(35(62-24(5)52)31-16-45-47(46-31)30-14-12-11-13-15-30)70-43-42(67-29(10)57)40(65-27(8)55)38(34(69-43)19-60-22(3)50)71-44-41(66-28(9)56)39(64-26(7)54)37(63-25(6)53)33(68-44)18-59-21(2)49/h11-16,32-44H,17-19H2,1-10H3/t32?,33?,34-,35?,36?,37?,38-,39?,40+,41?,42-,43+,44?/m1/s1.

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

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[1,3,4-triacetyloxy-1-(2-phenyltriazol-4-yl)butan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1009.92 g/mol, XLogP of 0.37, 21 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[1,3,4-triacetyloxy-1-(2-phenyltriazol-4-yl)butan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 91725286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).