CAS 54260-72-9 | 5,6-Dihydro-2,3-(methylenedioxy)-9,10-dimethoxy-13-methyldibenzo[a,g]quinolizinium | CAS Number 54260-72-9

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54260-72-9 | 5,6-Dihydro-2,3-(methylenedioxy)-9,10-dimethoxy-13-methyldibenzo[a,g]quinolizinium

CAS No: 54260-72-9 Catalog No: AG00DHN9 MDL No:

Product Description

Catalog Number:

AG00DHN9

Chemical Name:

5,6-Dihydro-2,3-(methylenedioxy)-9,10-dimethoxy-13-methyldibenzo[a,g]quinolizinium

CAS Number:

54260-72-9

Molecular Formula:

C21H20ClNO4

Molecular Weight:

385.8408

IUPAC Name:

16,17-dimethoxy-21-methyl-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

InChI:

InChI=1S/C21H20NO4.ClH/c1-12-14-4-5-17(23-2)21(24-3)16(14)10-22-7-6-13-8-18-19(26-11-25-18)9-15(13)20(12)22;/h4-5,8-10H,6-7,11H2,1-3H3;1H/q+1;/p-1

InChI Key:

MLEFNGNLISNJEQ-UHFFFAOYSA-M

SMILES:

COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2C)cc1c(c3)OCO1.[Cl-]

NSC Number:

299531

Properties

Complexity:

516

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

385.108g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

385.844g/mol

Monoisotopic Mass:

385.108g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

40.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

Literature

Title	Journal
Synthesis, structure-activity relationship and in vitro anti-mycobacterial evaluation of 13-n-octylberberine derivatives.	European journal of medicinal chemistry 20120601
Berberine analogues as a novel class of the low-density-lipoprotein receptor up-regulators: synthesis, structure-activity relationships, and cholesterol-lowering efficacy.	Journal of medicinal chemistry 20090122