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Mirogabalin Impurity 68

CAT: 1299-RM-M581068-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M581068-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1798817-68-1
Synonyms
Tert-butyl 2- ((1R,5S,6R) -3-ethyl-6- (nitromethyl) bicyclo[3.2.0]hept-3-en-6-yl) acetate--tert-butyl 2- ((1S,5R,6S) -3-ethyl-6- (nitromethyl) bicyclo[3.2.0]hept-3-en-6-yl) acetate (1/1)
Molecular Formula
C16H25NO4
Molecular Weight
295.38
Target Alternative Name
Mirogabalin
Product Name Synonym
Tert-butyl 2- ((1R,5S,6R) -3-ethyl-6- (nitromethyl) bicyclo[3.2.0]hept-3-en-6-yl) acetate--tert-butyl 2- ((1S,5R,6S) -3-ethyl-6- (nitromethyl) bicyclo[3.2.0]hept-3-en-6-yl) acetate (1/1)

Chemical Information

Mirogabalin Impurity 24 (Mixture of Enantiomers)
CAS Number1798817-68-1
PubChem CID176488026
IUPAC Nametert-butyl 2-[(1S,5R,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
Molecular FormulaC32H50N2O8
Molecular Weight590.7
Topological Polar Surface Area144
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count42
Formal Charge0
Complexity472
SMILES
CCC1=C[C@@H]2[C@H](C1)C[C@]2(CC(=O)OC(C)(C)C)C[N+](=O)[O-].CCC1=C[C@H]2[C@@H](C1)C[C@@]2(CC(=O)OC(C)(C)C)C[N+](=O)[O-]
InChI
InChI=1S/2C16H25NO4/c2*1-5-11-6-12-8-16(10-17(19)20,13(12)7-11)9-14(18)21-15(2,3)4/h2*7,12-13H,5-6,8-10H2,1-4H3/t2*12-,13-,16+/m10/s1
InChIKey
VBSHYVMDUOVSTA-DUAUGNPGSA-N
Chemical Structure
2D Structure
2D structure of Mirogabalin Impurity 24 (Mixture of Enantiomers)
CAS: 1798817-68-1
CID: 176488026
Formula: C32H50N2O8
MW: 590.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight590.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass590.35671656
Monoisotopic Mass590.35671656
Topological Polar Surface Area144 Ų
Heavy Atom Count42
Formal Charge0
Complexity472
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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