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Cappariloside A

CAT: 0013-GTR19242942-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19242942-01Size:10 mg
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Description
Cappariloside A is a natural product for life science research. It has been utilized in in vitro studies investigating its potential biological activities, such as antioxidant and enzyme inhibitory effects, based on published phytochemical literature.
CAS Number
229483-41-4
Smiles
O (C1=C2C (NC=C2CC#N) =CC=C1) [C@@H]3O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]3O
Molecular Formula
C16H18N2O6
Molecular Weight
334.32
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-(beta-D-Glucopyranosyloxy)-1H-indole-3-acetonitrile

Cappariloside A is a member of indoles. It is functionally related to an indole-3-acetonitrile.

CAS Number229483-41-4
PubChem CID11232900
IUPAC Name2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile
Molecular FormulaC16H18N2O6
Molecular Weight334.32
XLogP-0.5
Topological Polar Surface Area139
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity482
SMILES
C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=CN2)CC#N
InChI
InChI=1S/C16H18N2O6/c17-5-4-8-6-18-9-2-1-3-10(12(8)9)23-16-15(22)14(21)13(20)11(7-19)24-16/h1-3,6,11,13-16,18-22H,4,7H2/t11-,13-,14+,15-,16-/m1/s1
InChIKey
ZVFUTZQNUQUJLW-YMILTQATSA-N
Chemical Structure
2D Structure
2D structure of 4-(beta-D-Glucopyranosyloxy)-1H-indole-3-acetonitrile
CAS: 229483-41-4
CID: 11232900
Formula: C16H18N2O6
MW: 334.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight334.32
XLogP3-0.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass334.11648630
Monoisotopic Mass334.11648630
Topological Polar Surface Area139 Ų
Heavy Atom Count24
Formal Charge0
Complexity482
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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