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D-Cellotriose Undecaacetate

CAT: 0572-TRC-C255950-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C255950-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
17690-94-7
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](COC(=O)C)OC(OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1O[C@@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C
Molecular Formula
C40 H54 O27
Molecular Weight
966.84
InChI
InChI=1S/C40H54O27/c1-15(41)52-12-26-29(55-18(4)44)32(56-19(5)45)36(60-23(9)49)39(64-26)67-31-28(14-54-17(3)43)65-40(37(61-24(10)50)34(31)58-21(7)47)66-30-27(13-53-16(2)42)63-38(62-25(11)51)35(59-22(8)48)33(30)57-20(6)46/h26-40H,12-14H2,1-11H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38?,39+,40+/m1/s1
Additionnal Information
IUPAC name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

D-Cellotriose Undecaacetate
CAS Number17690-94-7
PubChem CID54120661
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
Molecular FormulaC40H54O27
Molecular Weight966.8
XLogP-1.1
Topological Polar Surface Area335
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count27
Rotatable Bond Count29
Heavy Atom Count67
Formal Charge0
Complexity1850
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C40H54O27/c1-15(41)52-12-26-29(55-18(4)44)32(56-19(5)45)36(60-23(9)49)39(64-26)67-31-28(14-54-17(3)43)65-40(37(61-24(10)50)34(31)58-21(7)47)66-30-27(13-53-16(2)42)63-38(62-25(11)51)35(59-22(8)48)33(30)57-20(6)46/h26-40H,12-14H2,1-11H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38?,39+,40+/m1/s1
InChIKey
NNLVGZFZQQXQNW-ROFQTSFXSA-N
Chemical Structure
2D Structure
2D structure of D-Cellotriose Undecaacetate
CAS: 17690-94-7
CID: 54120661
Formula: C40H54O27
MW: 966.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight966.8
XLogP3-1.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count27
Rotatable Bond Count29
Exact Mass966.28524644
Monoisotopic Mass966.28524644
Topological Polar Surface Area335 Ų
Heavy Atom Count67
Formal Charge0
Complexity1850
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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