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ACTIVE PHARMA INGREDIENTS

2 API Suppliers, 1 JDMF, 1 Listed Suppliers

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Chemistry

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Also known as: 141433-60-5, 68030-18-2, 9,10-dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride hydrate, Berberine (chloride hydrate), Natural yellow 18 chloride hydrate, Natural yellow 18

Molecular Formula

C₂₀H₂₀ClNO₅

Molecular Weight

389.8 g/mol

InChI Key

BPNJXFPOPCFZOC-UHFFFAOYSA-M

1 2D Structure

Berberine Chloride Hydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

16,17-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;chloride;hydrate

2.1.2 InChI

InChI=1S/C20H18NO4.ClH.H2O/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;;/h3-4,7-10H,5-6,11H2,1-2H3;1H;1H2/q+1;;/p-1

2.1.3 InChI Key

BPNJXFPOPCFZOC-UHFFFAOYSA-M

2.1.4 Canonical SMILES

COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.O.[Cl-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 141433-60-5

2. 68030-18-2

3. 9,10-dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium Chloride Hydrate

4. Berberine (chloride Hydrate)

5. Natural Yellow 18 Chloride Hydrate

6. Natural Yellow 18

7. 16,17-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;chloride;hydrate

8. Berberinium Chloride Hydrate

9. Kyoberin (tn)

10. Starbld0019672

11. Berberine Chloride Xhydrate

12. Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9,10-dimethoxy-, Chloride, Monohydrate

13. Schembl1373393

14. Dtxsid20987465

15. Bcp28194

16. Berberine Chloride Hydrate (jp17)

17. Mfcd00149997

18. Akos015895426

19. Ac-4573

20. Cs-3213

21. Fs-4088

22. Hy-17577

23. Db-042565

24. Ft-0631162

25. Berberine Chloride Hydrate, 97%, Water <17%

26. D01250

27. D78345

28. A885677

29. 9,10-dimethoxy-5,6-dihydro-2h-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium Chloride--water (1/1/1)

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₀ClNO₅
Molecular Weight	389.8 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	389.1030004 g/mol
Monoisotopic Mass	389.1030004 g/mol
Topological Polar Surface Area	41.8 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	488
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3