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Chitotriose trihydrochloride

CAT: 0862-GC1115-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0862-GC1115-25mgSize:25 mg
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CAS Number
41708-93-4
MDL Number
MFCD00210268
HS Code
2940000080
Purity
93.00%
Molecular Formula
C18H35N3O13 · 3HCl · xH2O
Molecular Weight
610.86 (anhydrous)
Storage Conditions
+4°C
Hazardous Class
Not hazardous

Chemical Information

Chitotriose
CAS Number41708-93-4
PubChem CID121978
IUPAC Name(2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanal
Molecular FormulaC18H35N3O13
Molecular Weight501.5
XLogP-7.9
Topological Polar Surface Area294
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Heavy Atom Count34
Formal Charge0
Complexity636
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)N)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)N)O)CO)N)O)O)O
InChI
InChI=1S/C18H35N3O13/c19-5(1-22)11(27)15(6(26)2-23)33-18-10(21)14(30)16(8(4-25)32-18)34-17-9(20)13(29)12(28)7(3-24)31-17/h1,5-18,23-30H,2-4,19-21H2/t5-,6+,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-/m0/s1
InChIKey
HBAVVSYNWHLVDB-UDAFUQIYSA-N
Chemical Structure
2D Structure
2D structure of Chitotriose
CAS: 41708-93-4
CID: 121978
Formula: C18H35N3O13
MW: 501.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight501.5
XLogP3-7.9
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Exact Mass501.21698818
Monoisotopic Mass501.21698818
Topological Polar Surface Area294 Ų
Heavy Atom Count34
Formal Charge0
Complexity636
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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