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Berberine hydrogen sulphate

CAT: 0127-BUP00024-01Size: 20 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00024-01Size:20 mg
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CAS Number
633-66-9
Synonyms
Berberine Bisulfate, Umbellatine Sulfate
Purity
=98%
Smiles
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.OS(=O)(=O)[O-]

Chemical Information

Berberine bisulfate
CAS Number633-66-9
PubChem CID12457
IUPAC Name16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;hydrogen sulfate
Molecular FormulaC20H19NO8S
Molecular Weight433.4
Topological Polar Surface Area127
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count30
Formal Charge0
Complexity564
SMILES
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.OS(=O)(=O)[O-]
InChI
InChI=1S/C20H18NO4.H2O4S/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;1-5(2,3)4/h3-4,7-10H,5-6,11H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKey
JISRTQBQFQMSLG-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Berberine bisulfate
CAS: 633-66-9
CID: 12457
Formula: C20H19NO8S
MW: 433.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass433.08313774
Monoisotopic Mass433.08313774
Topological Polar Surface Area127 Ų
Heavy Atom Count30
Formal Charge0
Complexity564
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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