[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[2-(3-oxo-1,2-benzoselenazol-2-yl)acetyl]amino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C35H42N2O19Se — CID 71572641

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[2-(3-oxo-1,2-benzoselenazol-2-yl)acetyl]amino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[2-(3-oxo-1,2-benzoselenazol-2-yl)acetyl]amino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 71572641) has the molecular formula C35H42N2O19Se and a molecular weight of 873.68 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[2-(3-oxo-1,2-benzoselenazol-2-yl)acetyl]amino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[2-(3-oxo-1,2-benzoselenazol-2-yl)acetyl]amino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 71572641
• Molecular Formula: C35H42N2O19Se
• Molecular Weight: 873.68 g/mol
• Exact Mass: 874.15
• IUPAC Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[2-(3-oxo-1,2-benzoselenazol-2-yl)acetyl]amino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](NC(=O)Cn2[se]c3ccccc3c2=O)[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/C35H42N2O19Se/c1-15(38)47-13-23-28(56-35-32(53-21(7)44)30(51-19(5)42)27(49-17(3)40)24(55-35)14-48-16(2)39)29(50-18(4)41)31(52-20(6)43)33(54-23)36-26(45)12-37-34(46)22-10-8-9-11-25(22)57-37/h8-11,23-24,27-33,35H,12-14H2,1-7H3,(H,36,45)/t23-,24-,27-,28-,29+,30+,31-,32-,33-,35-/m1/s1
• InChIKey: WHSUPVRXYASHRK-MJKOKPLVSA-N
• XLogP: -1.21
• TPSA: 262.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.68
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[2-(3-oxo-1,2-benzoselenazol-2-yl)acetyl]amino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 71572641) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[2-(3-oxo-1,2-benzoselenazol-2-yl)acetyl]amino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[2-(3-oxo-1,2-benzoselenazol-2-yl)acetyl]amino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=O)Cn2[se]c3ccccc3c2=O)[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)-4,5-diacetyloxy-6-[[2-(3-oxo-1,2-benzoselenazol-2-yl)acetyl]amino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is WHSUPVRXYASHRK-MJKOKPLVSA-N. The full InChI is InChI=1S/C35H42N2O19Se/c1-15(38)47-13-23-28(56-35-32(53-21(7)44)30(51-19(5)42)27(49-17(3)40)24(55-35)14-48-16(2)39)29(50-18(4)41)31(52-20(6)43)33(54-23)36-26(45)12-37-34(46)22-10-8-9-11-25(22)57-37/h8-11,23-24,27-33,35H,12-14H2,1-7H3,(H,36,45)/t23-,24-,27-,28-,29+,30+,31-,32-,33-,35-/m1/s1.

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

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[2-(3-oxo-1,2-benzoselenazol-2-yl)acetyl]amino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 873.68 g/mol, XLogP of -1.21, 14 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[2-(3-oxo-1,2-benzoselenazol-2-yl)acetyl]amino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 71572641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).