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

C50H64O29S — CID 102240587

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

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5R)-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 102240587) has the molecular formula C50H64O29S and a molecular weight of 1161.10 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5R)-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5R)-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 102240587
• Molecular Formula: C50H64O29S
• Molecular Weight: 1161.10 g/mol
• Exact Mass: 1160.33
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5R)-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]4CO[C@@H](Sc5ccccc5)[C@H](OC(C)=O)[C@H]4OC(C)=O)O[C@@H]3COC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C50H64O29S/c1-21(51)62-17-33-37(66-23(3)53)41(69-26(6)56)44(72-29(9)59)48(75-33)77-35-19-64-47(43(71-28(8)58)39(35)67-24(4)54)79-38-34(18-63-22(2)52)76-49(45(73-30(10)60)42(38)70-27(7)57)78-36-20-65-50(80-32-15-13-12-14-16-32)46(74-31(11)61)40(36)68-25(5)55/h12-16,33-50H,17-20H2,1-11H3/t33-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+/m1/s1
• InChIKey: ORXOBNQQWAFNCI-VPONBTOOSA-N
• XLogP: 0.61
• TPSA: 353.91 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.10
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

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

The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5R)-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 102240587) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5R)-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5R)-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]4CO[C@@H](Sc5ccccc5)[C@H](OC(C)=O)[C@H]4OC(C)=O)O[C@@H]3COC(C)=O)[C@H](OC(C)=O)[C@H]2OC(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-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5R)-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is ORXOBNQQWAFNCI-VPONBTOOSA-N. The full InChI is InChI=1S/C50H64O29S/c1-21(51)62-17-33-37(66-23(3)53)41(69-26(6)56)44(72-29(9)59)48(75-33)77-35-19-64-47(43(71-28(8)58)39(35)67-24(4)54)79-38-34(18-63-22(2)52)76-49(45(73-30(10)60)42(38)70-27(7)57)78-36-20-65-50(80-32-15-13-12-14-16-32)46(74-31(11)61)40(36)68-25(5)55/h12-16,33-50H,17-20H2,1-11H3/t33-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+/m1/s1.

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

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5R)-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1161.10 g/mol, XLogP of 0.61, 21 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl]oxy-3-[(2S,3R,4S,5R)-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102240587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).