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Emetamine

CAT: 0013-GTR19228904-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19228904-01Size:1 mg
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Description
Emetamine (CAS 483-19-2) is a research compound utilized in life science studies. It serves as a biochemical tool for in vitro investigations, including research on cellular mechanisms and metabolic pathways.
CAS Number
483-19-2
Smiles
CCC1CN2CCc3cc (OC) c (OC) cc3C2CC1Cc1nccc2cc (OC) c (OC) cc12
Molecular Formula
C29H36N2O4
Molecular Weight
476.617
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Emetamine

Emetamine is a pyridoisoquinoline consisting of emetine having a fully aromatised isoquinoline. It is functionally related to an emetine.

CAS Number483-19-2
PubChem CID442217
IUPAC Name(2R,3R,11bS)-2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
Molecular FormulaC29H36N2O4
Molecular Weight476.6
XLogP5.4
Topological Polar Surface Area53.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity679
SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NC=CC5=CC(=C(C=C54)OC)OC)OC)OC
InChI
InChI=1S/C29H36N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h7,9,13-16,18,21,25H,6,8,10-12,17H2,1-5H3/t18-,21-,25-/m0/s1
InChIKey
MBYXEBXZARTUSS-HMHJJOSWSA-N
Chemical Structure
2D Structure
2D structure of Emetamine
CAS: 483-19-2
CID: 442217
Formula: C29H36N2O4
MW: 476.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.6
XLogP35.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass476.26750763
Monoisotopic Mass476.26750763
Topological Polar Surface Area53.1 Ų
Heavy Atom Count35
Formal Charge0
Complexity679
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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