13-Methylberberine chloride

CAT: 0926-ECA26072-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-ECA26072-01Size:1 mg

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CAS Number

54260-72-9

Smiles

CC1=C2C=CC (=C (C2=C[N+]3=C1C4=CC5=C (C=C4CC3) OCO5) OC) OC.[Cl-]

Molecular Formula

C21H20ClNO4

Molecular Weight

385.84 g/mol

Controlled

Chemical Information

13-Methylberberine chloride

CAS Number	54260-72-9
PubChem CID	148670
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
Molecular Formula	C21H20ClNO4
Molecular Weight	385.8
Topological Polar Surface Area	40.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	27
Formal Charge	0
Complexity	516

SMILES

CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC5=C(C=C4CC3)OCO5)OC)OC.[Cl-]

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

InChIKey

MLEFNGNLISNJEQ-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 54260-72-9

CID: 148670

Formula: C21H20ClNO4

MW: 385.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	385.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	385.1080858
Monoisotopic Mass	385.1080858
Topological Polar Surface Area	40.8 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	516
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	2
Compound Is Canonicalized	Yes

Catalog	Name
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FD33717-01	Decanoyl chloride
FC71316-01	Cinnamoyl chloride
FC52987-01	Cyclopropanesulfonyl chloride
FC161212-01	Cyclobutanesulfonyl chloride
FBA04485-01	Chelirubine chloride
FB74002-01	Berberrubine chloride

Catalog	Name
MBS3842956-01	13-Methylberberine chloride
HY-125827-01	13-Methylberberine (chloride)
A18492-25	13-Methylberberine chloride 25mg
A18492-100	13-Methylberberine chloride 100mg
A18492-5	13-Methylberberine chloride 5mg
A18492-50	13-Methylberberine chloride 50mg
A18492-10	13-Methylberberine chloride 10mg
A18492-1	13-Methylberberine chloride 1mg
A18492-10mM-D	13-Methylberberine chloride 10mM * 1mL in DMSO
AR-B06925-01	13-Hydroxyberberine Chloride