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

C44H55NO27S — CID 101048081

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

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenyl)sulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 101048081) has the molecular formula C44H55NO27S and a molecular weight of 1061.97 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenyl)sulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenyl)sulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 101048081
• Molecular Formula: C44H55NO27S
• Molecular Weight: 1061.97 g/mol
• Exact Mass: 1061.27
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenyl)sulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Sc4ccc([N+](=O)[O-])cc4)O[C@@H]3COC(C)=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C44H55NO27S/c1-18(46)58-15-30-33(61-21(4)49)36(62-22(5)50)39(65-25(8)53)42(68-30)71-34-31(16-59-19(2)47)69-43(40(66-26(9)54)37(34)63-23(6)51)72-35-32(17-60-20(3)48)70-44(41(67-27(10)55)38(35)64-24(7)52)73-29-13-11-28(12-14-29)45(56)57/h11-14,30-44H,15-17H2,1-10H3/t30-,31-,32-,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+/m1/s1
• InChIKey: COCOCVANCSAMBT-TUWXRIQGSA-N
• XLogP: 0.84
• TPSA: 352.29 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.97
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenyl)sulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 101048081) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenyl)sulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5S,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,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenyl)sulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenyl)sulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Sc4ccc([N+](=O)[O-])cc4)O[C@@H]3COC(C)=O)O[C@@H]2COC(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,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenyl)sulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is COCOCVANCSAMBT-TUWXRIQGSA-N. The full InChI is InChI=1S/C44H55NO27S/c1-18(46)58-15-30-33(61-21(4)49)36(62-22(5)50)39(65-25(8)53)42(68-30)71-34-31(16-59-19(2)47)69-43(40(66-26(9)54)37(34)63-23(6)51)72-35-32(17-60-20(3)48)70-44(41(67-27(10)55)38(35)64-24(7)52)73-29-13-11-28(12-14-29)45(56)57/h11-14,30-44H,15-17H2,1-10H3/t30-,31-,32-,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-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenyl)sulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenyl)sulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1061.97 g/mol, XLogP of 0.84, 20 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenyl)sulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101048081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).