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CB-64D

CAT: 0931-T70427-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T70427-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
157752-20-0
Target
Apoptosis, Others, Sigma receptor
Related Pathways
Apoptosis, Others, GPCR/G Protein
Bioactivity
CB-64D is a sigma2R selective agonist which releases calcium in human neuroblastoma cells and produces cell death in tumor cell lines.
Smiles
O=C\1C[C@@]2(C[C@](/C1=C\C3=CC=CC=C3)(N(C)CC2)[H])C4=CC(O)=CC=C4
Molecular Formula
C22H23NO2
Molecular Weight
333.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 9927617
CAS Number157752-20-0
PubChem CID9927617
IUPAC Name(1R,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
Molecular FormulaC22H23NO2
Molecular Weight333.4
XLogP3.6
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity536
SMILES
CN1CC[C@]2(C[C@@H]1/C(=C\C3=CC=CC=C3)/C(=O)C2)C4=CC(=CC=C4)O
InChI
InChI=1S/C22H23NO2/c1-23-11-10-22(17-8-5-9-18(24)13-17)14-20(23)19(21(25)15-22)12-16-6-3-2-4-7-16/h2-9,12-13,20,24H,10-11,14-15H2,1H3/b19-12+/t20-,22-/m1/s1
InChIKey
YVMTWTZIAIUURI-VQSNLYSRSA-N
Chemical Structure
2D Structure
2D structure of CID 9927617
CAS: 157752-20-0
CID: 9927617
Formula: C22H23NO2
MW: 333.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight333.4
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass333.172878976
Monoisotopic Mass333.172878976
Topological Polar Surface Area40.5 Ų
Heavy Atom Count25
Formal Charge0
Complexity536
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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