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Tetrahydroberberine, THB

CAT: 0607-N2130-20Size: 20 mgDry Ice: NoHazardous: No
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CAT#:0607-N2130-20Size:20 mg
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CAS Number
522-97-4
Purity
0.9869
Solubility
Insoluble in H2O; insoluble in EtOH; ≥16.95 mg/mL in DMSO with ultrasonic
Smiles
COc1ccc (C[C@@H] (c (c (CC2) c3) cc4c3OCO4) N2C2) c2c1OC
Molecular Formula
C20H21O4N
Molecular Weight
339.39
Storage Conditions
Store at -20°C
Physical Properties
A solid

Chemical Information

(+-)-Tetrahydroberberine

Canadine is a berberine alkaloid that is 5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline substituted by methoxy groups at positions 9 and 10. It is a berberine alkaloid, an aromatic ether, an oxacycle and an organic heteropentacyclic compound.

CAS Number522-97-4
PubChem CID34458
IUPAC Name16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
Molecular FormulaC20H21NO4
Molecular Weight339.4
XLogP3.1
Topological Polar Surface Area40.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity488
SMILES
COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC
InChI
InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3
InChIKey
VZTUIEROBZXUFA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (+-)-Tetrahydroberberine
CAS: 522-97-4
CID: 34458
Formula: C20H21NO4
MW: 339.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight339.4
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass339.14705815
Monoisotopic Mass339.14705815
Topological Polar Surface Area40.2 Ų
Heavy Atom Count25
Formal Charge0
Complexity488
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BUP10460-01Tetrahydroberberine
MBS577812Tetrahydroberberine THB
TN7295-01(R) - (+) -Tetrahydroberberine
301046Tetrahydroberberine (THB)
HY-N1418-01(S) - (-) -Tetrahydroberberine
HY-N0925R-01Tetrahydroberberine (Standard)

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