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

C52H72FN3O33 — CID 16719878

IUPAC[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(2-azidoethoxy)ethoxy]oxan-4-yl]oxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3C(OC(C)=O)[C@@H](OCCOCCN=[N+]=[N-])O[C@H](COC(C)=O)[C@H]3OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](O[C@H]2O[C@H](CF)[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
InChIInChI=1S/C52H72FN3O33/c1-21(57)71-18-34-40(77-27(7)63)44(45(81-31(11)67)49(84-34)70-16-15-69-14-13-55-56-54)87-51-47(42(79-29(9)65)38(75-25(5)61)35(85-51)19-72-22(2)58)89-52-48(43(80-30(10)66)39(76-26(6)62)36(86-52)20-73-23(3)59)88-50-46(82-32(12)68)41(78-28(8)64)37(74-24(4)60)33(17-53)83-50/h33-52H,13-20H2,1-12H3/t33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45?,46+,47+,48+,49+,50-,51-,52-/m1/s1
InChIKeyRZOUVDLZEDBMHO-VDMOTYRWSA-N
MW1286.13 g/mol
LogP-0.57
Rot. Bonds29

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

[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(2-azidoethoxy)ethoxy]oxan-4-yl]oxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 16719878) has the molecular formula C52H72FN3O33 and a molecular weight of 1286.13 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(2-azidoethoxy)ethoxy]oxan-4-yl]oxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(2-azidoethoxy)ethoxy]oxan-4-yl]oxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID16719878
Molecular FormulaC52H72FN3O33
Molecular Weight1286.13 g/mol
Exact Mass1285.40
IUPAC Name[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(2-azidoethoxy)ethoxy]oxan-4-yl]oxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3C(OC(C)=O)[C@@H](OCCOCCN=[N+]=[N-])O[C@H](COC(C)=O)[C@H]3OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](O[C@H]2O[C@H](CF)[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
InChIInChI=1S/C52H72FN3O33/c1-21(57)71-18-34-40(77-27(7)63)44(45(81-31(11)67)49(84-34)70-16-15-69-14-13-55-56-54)87-51-47(42(79-29(9)65)38(75-25(5)61)35(85-51)19-72-22(2)58)89-52-48(43(80-30(10)66)39(76-26(6)62)36(86-52)20-73-23(3)59)88-50-46(82-32(12)68)41(78-28(8)64)37(74-24(4)60)33(17-53)83-50/h33-52H,13-20H2,1-12H3/t33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45?,46+,47+,48+,49+,50-,51-,52-/m1/s1
InChIKeyRZOUVDLZEDBMHO-VDMOTYRWSA-N
XLogP-0.57
TPSA447.43 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds29
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001286.13
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(2-azidoethoxy)ethoxy]oxan-4-yl]oxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 177341824
[(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 70912903
[(3R,6R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 135021047
[5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 129122125
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(3-azidopropoxy)oxan-2-yl]methyl acetate
CID 100911320
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-azidoethoxy)ethoxy]oxan-2-yl]methyl acetate
CID 51355476
[(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 59172568
CID 161489541
CID 161489541
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102501496
[5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 85301635
[(3R,5R)-4,5-diacetyloxy-6-(2-hydroxyethoxy)-3-[(2R,3R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 70912081
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 24745387

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(2-azidoethoxy)ethoxy]oxan-4-yl]oxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(2-azidoethoxy)ethoxy]oxan-4-yl]oxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 16719878) is [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(2-azidoethoxy)ethoxy]oxan-4-yl]oxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(2-azidoethoxy)ethoxy]oxan-4-yl]oxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(2-azidoethoxy)ethoxy]oxan-4-yl]oxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3C(OC(C)=O)[C@@H](OCCOCCN=[N+]=[N-])O[C@H](COC(C)=O)[C@H]3OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](O[C@H]2O[C@H](CF)[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,5S,6R)-3,4-diacetyloxy-6-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(2-azidoethoxy)ethoxy]oxan-4-yl]oxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is RZOUVDLZEDBMHO-VDMOTYRWSA-N. The full InChI is InChI=1S/C52H72FN3O33/c1-21(57)71-18-34-40(77-27(7)63)44(45(81-31(11)67)49(84-34)70-16-15-69-14-13-55-56-54)87-51-47(42(79-29(9)65)38(75-25(5)61)35(85-51)19-72-22(2)58)89-52-48(43(80-30(10)66)39(76-26(6)62)36(86-52)20-73-23(3)59)88-50-46(82-32(12)68)41(78-28(8)64)37(74-24(4)60)33(17-53)83-50/h33-52H,13-20H2,1-12H3/t33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45?,46+,47+,48+,49+,50-,51-,52-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(2-azidoethoxy)ethoxy]oxan-4-yl]oxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(2-azidoethoxy)ethoxy]oxan-4-yl]oxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1286.13 g/mol, XLogP of -0.57, 29 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(2-azidoethoxy)ethoxy]oxan-4-yl]oxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 16719878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).