[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4,9-dioxobenzo[f]benzotriazol-3-yl)oxan-2-yl]methyl acetate

C48H55N3O27 — CID 25194497

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4,9-dioxobenzo[f]benzotriazol-3-yl)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4,9-dioxobenzo[f]benzotriazol-3-yl)oxan-2-yl]methyl acetate (PubChem CID 25194497) has the molecular formula C48H55N3O27 and a molecular weight of 1105.96 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4,9-dioxobenzo[f]benzotriazol-3-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4,9-dioxobenzo[f]benzotriazol-3-yl)oxan-2-yl]methyl acetate
• PubChem CID: 25194497
• Molecular Formula: C48H55N3O27
• Molecular Weight: 1105.96 g/mol
• Exact Mass: 1105.30
• IUPAC Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4,9-dioxobenzo[f]benzotriazol-3-yl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2nnc3c2C(=O)c2ccccc2C3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C48H55N3O27/c1-18(52)64-15-30-38(40(68-22(5)56)43(71-25(8)59)46(74-30)51-34-33(49-50-51)35(62)28-13-11-12-14-29(28)36(34)63)77-48-45(73-27(10)61)42(70-24(7)58)39(32(76-48)17-66-20(3)54)78-47-44(72-26(9)60)41(69-23(6)57)37(67-21(4)55)31(75-47)16-65-19(2)53/h11-14,30-32,37-48H,15-17H2,1-10H3/t30-,31-,32-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+/m1/s1
• InChIKey: LJFRSKCANPWRPQ-IREXZCNYSA-N
• XLogP: -0.62
• TPSA: 374.00 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.96
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4,9-dioxobenzo[f]benzotriazol-3-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4,9-dioxobenzo[f]benzotriazol-3-yl)oxan-2-yl]methyl acetate (CID 25194497) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4,9-dioxobenzo[f]benzotriazol-3-yl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4,9-dioxobenzo[f]benzotriazol-3-yl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4,9-dioxobenzo[f]benzotriazol-3-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2nnc3c2C(=O)c2ccccc2C3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4,9-dioxobenzo[f]benzotriazol-3-yl)oxan-2-yl]methyl acetate?

The InChIKey is LJFRSKCANPWRPQ-IREXZCNYSA-N. The full InChI is InChI=1S/C48H55N3O27/c1-18(52)64-15-30-38(40(68-22(5)56)43(71-25(8)59)46(74-30)51-34-33(49-50-51)35(62)28-13-11-12-14-29(28)36(34)63)77-48-45(73-27(10)61)42(70-24(7)58)39(32(76-48)17-66-20(3)54)78-47-44(72-26(9)60)41(69-23(6)57)37(67-21(4)55)31(75-47)16-65-19(2)53/h11-14,30-32,37-48H,15-17H2,1-10H3/t30-,31-,32-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4,9-dioxobenzo[f]benzotriazol-3-yl)oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4,9-dioxobenzo[f]benzotriazol-3-yl)oxan-2-yl]methyl acetate has a molecular weight of 1105.96 g/mol, XLogP of -0.62, 18 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4,9-dioxobenzo[f]benzotriazol-3-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 25194497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).