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BNTX

CAT: 0013-GTR19258680-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19258680-01Size:50 mg
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Description
BNTX (7-Benzylidenenaltrexone) is a selective δ1-opioid receptor antagonist. It competitively counteracts the antisecretory effects of DPDPE, Deltorphin 2, and DAMGO. BNTX is applicable in research focused on antinociceptive effects.
CAS Number
129468-28-6
Field of Research
Metabolism Research, Neuroscience, Pharmacology & Drug Discovery
Smiles
O[C@]12[C@@]34C=5C (O[C@]3 (C (=O) C (=CC6=CC=CC=C6) C1) [H]) =C (O) C=CC5C[C@]2 (N (CC7CC7) CC4) [H]
Molecular Formula
C27H27NO4
Molecular Weight
429.508
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

7-Benzylidenenaltrexone

structure given in first source; a highly selective delta1-opioid receptor antagonist

CAS Number129468-28-6
PubChem CID5486825
IUPAC Name(4R,4aS,7aR,12bS)-6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Molecular FormulaC27H27NO4
Molecular Weight429.5
XLogP4
Topological Polar Surface Area70
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity832
SMILES
C1CC1CN2CC[C@]34[C@@H]5C(=O)C(=CC6=CC=CC=C6)C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O
InChI
InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/t21-,25+,26+,27-/m1/s1
InChIKey
WXOUFNFMPVMGFZ-NVSKSXHLSA-N
Chemical Structure
2D Structure
2D structure of 7-Benzylidenenaltrexone
CAS: 129468-28-6
CID: 5486825
Formula: C27H27NO4
MW: 429.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.5
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass429.19400834
Monoisotopic Mass429.19400834
Topological Polar Surface Area70 Ų
Heavy Atom Count32
Formal Charge0
Complexity832
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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