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Tinnevellin glucoside

CAT: 0013-GTR19154942-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19154942-01Size:100 mg
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Description
Tinnevellin glucoside is a natural product from Cassia angustifolia.
CAS Number
80358-06-1
Purity
>98% (HPLC)
Smiles
CC (c (c (C) cc1cc (O[C@@H] ([C@@H] ([C@H]2O) O) O[C@H] (CO) [C@H]2O) cc (OC) c11) c1O) =O
Molecular Formula
C20H24O9
Molecular Weight
408.4
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Ethanone, 1-(6-(beta-D-glucopyranosyloxy)-1-hydroxy-8-methoxy-3-methyl-2-naphthalenyl)-

Tinnevellin glucoside has been reported in Senna alexandrina with data available.

CAS Number80358-06-1
PubChem CID157631
IUPAC Name1-[1-hydroxy-8-methoxy-3-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
Molecular FormulaC20H24O9
Molecular Weight408.4
XLogP1.2
Topological Polar Surface Area146
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity572
SMILES
CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C20H24O9/c1-8-4-10-5-11(6-12(27-3)15(10)17(24)14(8)9(2)22)28-20-19(26)18(25)16(23)13(7-21)29-20/h4-6,13,16,18-21,23-26H,7H2,1-3H3/t13-,16-,18+,19-,20-/m1/s1
InChIKey
FEZDDTIDMGTSLT-CZNQJBLBSA-N
Chemical Structure
2D Structure
2D structure of Ethanone, 1-(6-(beta-D-glucopyranosyloxy)-1-hydroxy-8-methoxy-3-methyl-2-naphthalenyl)-
CAS: 80358-06-1
CID: 157631
Formula: C20H24O9
MW: 408.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.4
XLogP31.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass408.14203234
Monoisotopic Mass408.14203234
Topological Polar Surface Area146 Ų
Heavy Atom Count29
Formal Charge0
Complexity572
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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