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Linustatin

CAT: 0926-FL65063-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FL65063-03Size:10 mg
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CAS Number
72229-40-4
MDL Number
MFCD03788775
Smiles
CC (C) (C#N) O[C@H]1[C@@H] ([C@H] ([C@@H] ([C@H] (O1) CO[C@H]2[C@@H] ([C@H] ([C@@H] ([C@H] (O2) CO) O) O) O) O) O) O
Molecular Formula
C16H27NO11
Molecular Weight
409.39 g/mol
Controlled
No

Chemical Information

Linustatin

Linustatin is a cyanogenic glycoside.

CAS Number72229-40-4
PubChem CID119301
IUPAC Name2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropanenitrile
Molecular FormulaC16H27NO11
Molecular Weight409.39
XLogP-3.8
Topological Polar Surface Area202
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity566
SMILES
CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
InChI
InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1
InChIKey
FERSMFQBWVBKQK-CXTTVELOSA-N
Chemical Structure
2D Structure
2D structure of Linustatin
CAS: 72229-40-4
CID: 119301
Formula: C16H27NO11
MW: 409.39
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.39
XLogP3-3.8
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass409.15841068
Monoisotopic Mass409.15841068
Topological Polar Surface Area202 Ų
Heavy Atom Count28
Formal Charge0
Complexity566
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-129385-01Linustatin

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