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LY 333531 hydrochloride

CAT: 0607-B7704-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B7704-50Size:50 mg
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Description
PKCβ inhibitor
CAS Number
169939-93-9
Product Name Alternative
A name could not be generated for this structure.
Field of Research
TGF-β Smad Signaling PKC
Purity
0.9759
Form
A crystalline solid
Solubility
≥8.02 mg/mL in DMSO; insoluble in EtOH; insoluble in H2O
Smiles
O=C(C1=C2C(C3=CC=CC=C43)=CN4CCO[C@H](CN(C)C)CCN5C6=CC=CC=C6C1=C5)NC2=O.Cl
Molecular Formula
C28H28N4O3·HCl
Molecular Weight
505.01
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Ruboxistaurin hydrochloride
CAS Number169939-93-9
PubChem CID9870785
IUPAC Name(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;hydrochloride
Molecular FormulaC28H29ClN4O3
Molecular Weight505.0
Topological Polar Surface Area68.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count36
Formal Charge0
Complexity872
SMILES
CN(C)C[C@@H]1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O.Cl
InChI
InChI=1S/C28H28N4O3.ClH/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24;/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34);1H/t18-;/m0./s1
InChIKey
NYQIEYDJYFVLPO-FERBBOLQSA-N
Chemical Structure
2D Structure
2D structure of Ruboxistaurin hydrochloride
CAS: 169939-93-9
CID: 9870785
Formula: C28H29ClN4O3
MW: 505.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight505.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass504.1928185
Monoisotopic Mass504.1928185
Topological Polar Surface Area68.5 Ų
Heavy Atom Count36
Formal Charge0
Complexity872
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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