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Chitotriose Undecaacetate

CAT: 0572-TRC-C315010-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C315010-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
53942-45-3
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](COC(=O)C)OC(OC(=O)C)[C@H](NC(=O)C)[C@H]2OC(=O)C)O[C@H](COC(=O)C)[C@@H](O[C@@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3NC(=O)C)[C@@H]1OC(=O)C
Molecular Formula
C40 H57 N3 O24
Molecular Weight
963.89
InChI
InChI=1S/C40H57N3O24/c1-15(44)41-29-36(60-23(9)52)33(27(13-56-19(5)48)63-38(29)62-25(11)54)66-40-31(43-17(3)46)37(61-24(10)53)34(28(65-40)14-57-20(6)49)67-39-30(42-16(2)45)35(59-22(8)51)32(58-21(7)50)26(64-39)12-55-18(4)47/h26-40H,12-14H2,1-11H3,(H,41,44)(H,42,45)(H,43,46)/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38?,39+,40+/m1/s1
Additionnal Information
IUPAC name: [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxyoxan-2-yl]methyl acetate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Chitotriose Undecaacetate
CAS Number53942-45-3
PubChem CID71314666
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxyoxan-2-yl]methyl acetate
Molecular FormulaC40H57N3O24
Molecular Weight963.9
XLogP-2.8
Topological Polar Surface Area344
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count24
Rotatable Bond Count26
Heavy Atom Count67
Formal Charge0
Complexity1860
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2OC(=O)C)NC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C
InChI
InChI=1S/C40H57N3O24/c1-15(44)41-29-36(60-23(9)52)33(27(13-56-19(5)48)63-38(29)62-25(11)54)66-40-31(43-17(3)46)37(61-24(10)53)34(28(65-40)14-57-20(6)49)67-39-30(42-16(2)45)35(59-22(8)51)32(58-21(7)50)26(64-39)12-55-18(4)47/h26-40H,12-14H2,1-11H3,(H,41,44)(H,42,45)(H,43,46)/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38?,39+,40+/m1/s1
InChIKey
XXMZYRVOXWCPFH-RANHEDMISA-N
Chemical Structure
2D Structure
2D structure of Chitotriose Undecaacetate
CAS: 53942-45-3
CID: 71314666
Formula: C40H57N3O24
MW: 963.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight963.9
XLogP3-2.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count24
Rotatable Bond Count26
Exact Mass963.33319969
Monoisotopic Mass963.33319969
Topological Polar Surface Area344 Ų
Heavy Atom Count67
Formal Charge0
Complexity1860
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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Alternative Products

CatalogName
296807-01Chitotriose undecaacetate
HY-W854341Chitotriose
sc-215790Raffinose undecaacetate
T38557-01Chitotriose trihydrochloride
HY-N7697E-01Chitotriose (trihydrochloride)
296840-01Chitotriose 3HCl
OC04692-01D-Cellotriose undecaacetate
GC4590-500mgD-Maltotriose undecaacetate
GC5777-100mgD-Globotriose undecaacetate
OR06897-01D-Raffinose undecaacetate

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