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Dimethylaminomicheliolide HCl

CAT: 1410-M35324-01Size: 1 EachDry Ice: NoHazardous: No
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Description
Dimethylaminomicheliolide HCl has potential anti-inflammatory and anti-tumor activity and inhibits the proliferation of glioblastoma cells by targeting pyruvate kinase 2 (PKM2) and reconnecting aerobic cell populations.
CAS Number
1403357-80-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
329.86
Molecular Formula
C17H28ClNO3
Notes
Research use only, not for human use.
Receptor
PKM

Chemical Information

Dimethylaminomicheliolide HCl
CAS Number1403357-80-1
PubChem CID54589107
IUPAC Name(3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one;hydrochloride
Molecular FormulaC17H28ClNO3
Molecular Weight329.9
Topological Polar Surface Area49.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count22
Formal Charge0
Complexity484
SMILES
CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)[C@@H](C(=O)O3)CN(C)C)(C)O.Cl
InChI
InChI=1S/C17H27NO3.ClH/c1-10-5-6-12-13(9-18(3)4)16(19)21-15(12)14-11(10)7-8-17(14,2)20;/h12-15,20H,5-9H2,1-4H3;1H/t12-,13-,14-,15-,17+;/m0./s1
InChIKey
ZKHJWBSQJWCFMA-GMFVQMBMSA-N
Chemical Structure
2D Structure
2D structure of Dimethylaminomicheliolide HCl
CAS: 1403357-80-1
CID: 54589107
Formula: C17H28ClNO3
MW: 329.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight329.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass329.1757714
Monoisotopic Mass329.1757714
Topological Polar Surface Area49.8 Ų
Heavy Atom Count22
Formal Charge0
Complexity484
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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CatalogName
T60102L-01Dimethylaminomicheliolide HCl

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