Columbamine

CAT: 0127-BUP04703-03Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP04703-03Size:10 mg

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CAS Number

3621-36-1

Synonyms

Columbamin, Dehydroisocorypalmine

Purity

=98%

Smiles

OC=1C=C2C=3[N+](=CC=4C(C3)=CC=C(OC)C4OC)CCC2=CC1OC

Chemical Information

Columbamine

Columbamine is a berberine alkaloid and an organic heterotetracyclic compound.

CAS Number	3621-36-1
PubChem CID	72310
IUPAC Name	3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol
Molecular Formula	C20H20NO4+
Molecular Weight	338.4
XLogP	3.4
Topological Polar Surface Area	51.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	25
Formal Charge	1
Complexity	461

SMILES

COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)O)OC

InChI

InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1

InChIKey

YYFOFDHQVIODOQ-UHFFFAOYSA-O

Chemical Structure

2D Structure

CAS: 3621-36-1

CID: 72310

Formula: C20H20NO4+

MW: 338.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	338.4
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	338.13923312
Monoisotopic Mass	338.13923312
Topological Polar Surface Area	51.8 Å²
Heavy Atom Count	25
Formal Charge	1
Complexity	461
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	1
Compound Is Canonicalized	Yes

Catalog	Name
T5S0803-01	Columbamine
HY-N0926A-01	Columbamine (chloride)
AR-C03472-01	Columbamine Chloride
MBS1314286-01	Recombinant Coptis japonica Columbamine O-methyltransferase