Berberrubine chloride

CAT: 0127-BUP05842-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP05842-01Size:5 mg

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CAS Number

15401-69-1

Synonyms

9-Berberoline Chloride, Beroline, Beroline Chloride, Berberrubine, 9-Berberoline

Purity

=95%

Smiles

[Cl-].COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1O

Chemical Information

5,6-Dihydro-9-hydroxy-10-methoxybenzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium chloride

Berberrubine is an alkaloid.

CAS Number	15401-69-1
PubChem CID	72703
IUPAC Name	17-methoxy-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-octaen-16-ol chloride
Molecular Formula	C19H16ClNO4
Molecular Weight	357.8
Topological Polar Surface Area	51.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	25
Formal Charge	0
Complexity	474

SMILES

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

InChI

InChI=1S/C19H15NO4.ClH/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21;/h2-3,6-9H,4-5,10H2,1H3;1H

InChIKey

GYFSYEVKFOOLFZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 15401-69-1

CID: 72703

Formula: C19H16ClNO4

MW: 357.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	357.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	357.0767857
Monoisotopic Mass	357.0767857
Topological Polar Surface Area	51.8 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	474
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

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Catalog	Name
MBS387077-01	Berberrubine chloride
HY-125850-01	Berberrubine (chloride)
A12224-25	Berberrubine chloride 25mg
HY-125850R-01	Berberrubine (chloride) (Standard)
A12224-10	Berberrubine chloride 10mg
A12224-2	Berberrubine chloride 2mg
A12224-100	Berberrubine chloride 100mg
A12224-50	Berberrubine chloride 50mg
A12224-1	Berberrubine chloride 1mg
A12224-5	Berberrubine chloride 5mg