Belladonna total alkaloids

Synopsis, Chemistry

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Also known as: Belladonnine sulfate, 510-25-8, Beta-belladonnine, Belladonna alkaloids, Nsc100797, 5878-33-1

Molecular Formula

C₃₄H₄₂N₂O₄

Molecular Weight

542.7 g/mol

InChI Key

GERIGMSHTUAXSI-UHFFFAOYSA-N

Alkaloids obtained from various plants, especially the deadly nightshade (Atropa belladonna), variety acuminata; atropine, hyoscyamine and scopolamine are classical, specific antimuscarinic agents with many pharmacologic actions; used mainly as antispasmodics.

1 2D Structure

Belladonna total alkaloids

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate

2.1.2 InChI

InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3

2.1.3 InChI Key

GERIGMSHTUAXSI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2CCC1CC(C2)OC(=O)C3CCC(C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Alkaloids, Belladonna

2. Belladonna Alkaloids

2.2.2 Depositor-Supplied Synonyms

1. Belladonnine Sulfate

2. 510-25-8

3. Beta-belladonnine

4. Belladonna Alkaloids

5. Nsc100797

6. 5878-33-1

7. Schembl6437603

8. Chembl3187149

9. Dtxsid10965277

10. Stk663541

11. Ncgc00160302-01

12. Bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-phenyl-2,3-dihydro-1h-naphthalene-1,4-dicarboxylate

13. Ncgc00160302-01!belladonnine

14. Ft-0622610

15. Bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-phenyltetralin-1,4-dicarboxylate

16. 1,2,3,4-tetrahydro-1-phenyl-1,4-naphthalenedicarboxylic Acid Bis(8-methyl-8-azabicyclo[3.2.1]oct-3-yl) Ester

17. Bis(8-methyl-8-azabicyclo[3.2.1]oct-3-yl) 1-phenyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate

18. Sulfuric Acid Compound With Bis(8-methyl-8-azabicyclo[3.2.1]oct-3-yl) 1-phenyl-1,2,3,4-tetrahydro-1,4-naphthalenedicarboxylate (1:1)

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₄₂N₂O₄
Molecular Weight	542.7 g/mol
XLogP3	6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	542.31445783 g/mol
Monoisotopic Mass	542.31445783 g/mol
Topological Polar Surface Area	59.1 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	922
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1